Materials and related papers on electronic structure calculations [Top][New Papers]

(Start at 7/16, 1998)
(All, Jump to [FLAPW][LMTO][CPA][SIC][GW], etc. in Japanese)
H2O(Ice)
C. Lee, D. Vanderbilt, K. Laasonen, R. Car and M. Parrinello, Phys. Rev. B47, 4863(1993)
J. S. Tse and D. D. Klug, Phys. Rev. Lett., Vol. 81, No. 12, 2466(1998)[Ice VIII]
M. Benoit, D. Marx and M. Parrinello, Solid State Ionics 125, 23(1999)[High density][Quantum effect][Ionic defect][Ab initio path integral]
S. Jenkins, I. Morrison and D. K. Ross, J. Phys.: Condens. Matter 12, 815(2000)[CASTEP][Projected vibrational DOS][Ice VIII]
D. D. Klug, et. al., Phys. Rev. B70, 144113(2004)[ABINIT][Anomalous transformation][Ice VIII]
S. Jenkins and I. Morrison, J. Phys.: Condens. Matter 13, 9207(2001)[CASTEP][Projected vibrational DOS][Various phase]
J. Kuo and M. L. Klein, J. Phys. Chem. B, 108, 19634(2004)[Quantum mechanical][Ice VII][Ice VIII]
K. Umemoto and R. Wentzcovitch, Phys. Rev. B71, 012102(2005)[PWSCF][Isostructural transformation][Ice VIII]
C. Bäcktorp, J. A. Poulsen and G. Nyman, J. Phys. Chem. A, 109, 3105(2005)[CPMD][Direct dynamics][Ultrafast vibration energy relaxation][Ice Ih]
J. Kuo and W. F. Kuhs, J. Phys. Chem. B, 110, 3697(2006)[CPMD][Static distortion][Molecular geometry][Ordering][Ice VI]
C. Knight and S. J. Singer, J. Chem. Phys., Vol. 125, No. 6, 064506(2006)[Reexamination][Bond ordering][Phase transition][Ice III/IX]
M. de Koning, et. al., Phys. Rev. Lett., Vol. 97, No. 15, 155501(2006)[VASP][Energetics][Molecular point defect][Ice Ih]
(H2O)2
R. N. Barnett and U. Landman, Phys. Rev. B48, 2081(1993)
H2O(Liquid)
P. L. Silvestrelli and M. Parrinello, J. Chem. Phys., Vol. 111, No. 8, 3572(1999)
Water(liquid), Water-vapor interface
P. Vassilev, C. Hartnig, M. T. M. Koper, F. Frechard and R. A. van Santen, J. Chem. Phys., Vol. 115, No. 21, 9815(2001)[VASP]
Water(Pressure)
E. Schwegler, G. Galli and F. Gygi, Phys. Rev. Lett., Vol. 84, No. 11, 2429(2000)
Ice (Low < - > density transformation)
K. Umemoto and R. M. Wentzcovitch, Chemical Physics Letters 405, 53(2005)
H2S
I. Errea, M. Calandra, C. J. Pickard, J. Nelson, R. J. Needs, Y. Li, H. Liu, Y. Zhang, Y. Ma and F. Mauri, Phys. Rev. Lett., Vol. 114, No. 15, 157004(2015)[AIRSS][CASTEP][CALYPSO][VASP][High pressure][Strongly anharmonic phonon-mediated superconductor]
Po
P. E. Kraig, D. Roundy and M. E. Cohen, Solid State Communications 129, 411(2004)[Mechanical][Structural]
D. Legut, M. Friak and M. Sob, Phys. Rev. Lett., Vol. 99, No. 1, 016402(2007)[WIEN2k][Simple cubic][Highly anisotropic]
Pb
A. Y. Liu, A. Garcia and M. L. Cohen, Phys. Rev. B43, 1795(1991)
Li4Pb4, Na4Pb4, K4Pb4(Cluster)
L. M. Molina, J. A. Alonso and M. J. Stott, Solid State Communications, Vol. 108, No. 8, 519(1998)
Pb/Ge(100)(Surface)
N. Takeuchi, Surface Science 412/413, 358(1998)
Pb/Ge(111)(Surface)
F. Ancilotto, A. Selloni and R. Car, Phys. Rev. B50, 15158(1994)
Cu
S. Jeong, Phys. Rev. B53, 13973(1996)
CuCl
H-C. Hsueh, J. R. Maclean, G. Y. Guo, M-H. Lee, S. J. Clark, G. J. Ackland and J. Crain, Phys. Rev. B51, 12216(1995)
CuI
F. Shimojo and M. Aniya, Journal of the Physical Society of Japan, Vol. 72, No. 11, 2702(2003)[Diffusion][Mobile ion][Bond fluctuation][Superionic conductor]
Ga2Se3
T. Nakayama and M. Ishikawa, Journal of the Physical Society of Japan, Vol. 66, No. 12, 3887(1997)[Bonding and optical anisotropy][Vacency ordering][dielectric function]
alpha-In2Se3
N. Narita, S. Nagai, S. Saito and K. Nakao, Journal of the Physical Society of Japan, Vol. 60, No. 4, 1279(1991)[KKR][Layered semiconductor]
N. Narita, S. Nagai, S. Saito and K. Nakao, Journal of the Physical Society of Japan, Vol. 64, No. 5, 1622(1995)[LCAO][Numerical-basis-set][Layered semiconductor]
Liquid In2Se3
R. Goto, F. Shimojo and K. Hoshino, Journal of the Physical Society of Japan, Vol. 73, No. 4, 956(2004)[AIMD][Semiconductor-metal transition][Wannier function]
CuInSe2
J. Lazewski, K. Parlinski, B. Hennion and R. Fouret, J. Phys.: Condens. Matter 11, 9665(1999)[CASTEP][Lattice dynamics]
C. Parlak and E. Eryigit, Phys. Rev. B66, 165201(2002)[ABINIT][Vibrational][Dielectric]
J. Raulot, C. Domain and J. Guillemoles, Phys. Rev. B71, 035203(2005)[VASP][Doped][Magnetic defect][Photovoltaic]
CuInSe2, CuGaSe2
C. Persson, Y. Zhao, S. Lany and A. Zunger, Phys. Rev. B72, 035211(2005)[PAW][n-type doping]
S. Wei and S. B. Zhang, Journal of Physics and Chemistry of Solids 66, 1994(2005)[Defect], by using the [LAPW]
CuInSe2, CuGaSe2, CuAlSe2
T. Maeda and T. Wada, Journal of Physics and Chemistry of Solids 66, 1924(2005)[CASTEP][Defect formation energy][Chalcopyrite]
CuInSe2, Cu(In,Ga)Se2
N. I. Medvedeva, et. al., Phys. Rev. B73, 035207(2006)[FP-LMTO][Deformation behavior][Structural defect]
ABX2(A = Cu, Ag; B = Ga, In; X = S, Se, Te)
R. Asokamani, R. M. Amirthakumari, R. Rita and C. Ravi, phys. stat. sol. (b) 213, 349(1999), by using the TB-[LMTO]-ASA method.
Au, Pt
A. D. Corso and A. M. Conte, Phys. Rev. B71, 115106(2005)[Spin-orbit coupling][UPS]
Ag, Au
N. Takeuchi, C. T. Chan and K. M. Ho, Phys. Rev. B40, 1565(1989)
AgCl, AgBr, AgI
G. S. Nunes, P. B. Allen and J. L. Martins, Solid State Communications, Vol. 105, No. 6, 377(1998)
AgCl, AgBr, AgI(Pressure)
G. S. Nunes, P. B. Allen and J. L. Martins, Phys. Rev. B57, 5098(1998)[Phase transition]
Ag2O
A. Deb and A. K. Chatterjee, J. Phys.: Condens. Matter 10, 11719(1998), by using the [FLAPW] method.
Ag3SI
W. Shimosaka, S. Kasida and M. Kobayashi, Solid State Ionics 176, 349(2005), by using the FP-[LMTO(LMTART)] method.
AgGaSe2, AgGaTe2
J. Lazewski and K. Parlinski, J. Phys.: Condens. Matter 11, 9673(1999)[CASTEP][PHONON]
HgGaGe and related compounds
J. W. Bennett, K. F. Garrity, K. M. Rabe and D. Vanderbilt, Phys. Rev. Lett., Vol. 109, No. 16, 167602(2012)[ABINIT][Hexagonal ABC semiconductors][Ferroelectrics]
AuTe2
R. Caracas and X. Gonze, Phys. Rev. B69, 144114(2004)[ABINIT][Structural][Dynamical][Pressure]
Rb5Au3O2, Rb7Au5O2, Cs7Au5O2
Anja-Verena Mudring, J. Nuss, U. Wedig and M. Jansen, Journal of Solid State Chemistry 155, 29(2000)[Experiment][Theory][TB-LMTO-ASA][CRYSTAL98][Mixed valent][Synthese]
LiBr, NaBr, KBr, RbBr, CsBr
P. K. de Boer and R. A. de Groot, Eur. Phys. J. B 4, 25(1998), by using the [LAPW] method.
KBr/RbCl superlattices
T. Nakayama, Journal of the Physical Society of Japan, Vol. 65, No. 7, 2188(1996)[PWPP][Optical][Superlattice][Band offset][Exciton][Confinement energy][Absorption spectra]
LiH(Melting)
T. Ogitsu, E. Schwegler, F. Gygi and G. Galli, Phys. Rev. Lett., Vol. 91, No. 17, 175502(2003)[Pressure]
LiH, NaH, KH, RbH
R. Ahuja, O. Eriksson and B. Johansson, Physica B 265, 87(1999), by using the FP-[LMTO] method.
HBr(Pressure)
T. Ikeda, M. Sprik, K. Terakura and M. Parrinello, Phys. Rev. Lett., Vol. 81, No. 20, 4416(1998)
T. Ikeda, M. Sprik, K. Terakura and M. Parrinello, J. Chem. Phys., Vol. 111, No. 4, 1595(1999)
Br(High pressure)(Solid)
D. Duan, et. al., Phys. Rev.B76, 104113(2007)[CASTEP]
FCC Solid Iodine
H. Sakamoto, M. Shirai and N. Suzuki, Journal of the Physical Society of Japan, Vol. 64, No. 10, 3860(1995)[FLAPW][Hall coefficien][Electron-lattice interaction][Pressure effect]
H. Sakamoto, T. Oda, M. Shirai and N. Suzuki, Journal of the Physical Society of Japan, Vol. 65, No. 2, 489(1996)[FLAPW][Frozen-phonon method][Lattice dynamics][Electron-phonon interaction][Pressure-induced superconductivity]
I(High pressure)[Iodine]
N. Orita, K. Niizeki, K. Shindo and H. Tanaka, Journal of the Physical Society of Japan, Vol. 61, No. 12, 4502(1992)[Pressure-induced insulator-to-metal transition][SIC][SOI]
Br, I(High pressure)(Solid)
H. Miyagi, K. Yamaguchi, H. Matsuo and K. Mukose, J. Phys.: Condens. Matter 10, 11203(1998), by using the FP-[LMTO] method.
Se (Monoclinic selenium)
M. Geshi, T. Oda and Y. Hiwatari, Journal of the Physical Society of Japan, Vol. 68, No. 10, 3341(1999)[WIEN97][High pressure][Structural phase transition][Lone-pair electrons]
As, Sb
K. Seifert, J. Hafner, J. Furthmuller and G. Kresse, J. Phys.: Condens. Matter 7, 3683(1995)
As, Sb, Bi
X. Gonze, J-.P. Michenaud and J.-P. Vigneron, Phys. Rev. B41, 11827(1990)
Bi
A. B. Shick, J. B. Ketterson, D. L. Novikov and A. J. Freeman, Phys. Rev. B60, 15484(1999)[Phase stability][Semimetal-semiconductor], by using the FP-[LMTO] method.
SiC
A. Qteish, V. Heine and R. J. Needs, Phys. Rev. B45, 6534(1992)
P. Käckell, J. Furthmüller and F. Bechstedt, Phys. Rev. B60, 13261(1999)[VASP][Transformation]
B(Boron, High pressure)
D. A. Papaconstantopoulos and M. J. Mehl, Phys. Rev. B65, 172510(2002)[Superconductivity], by using the [FLAPW] method.
BN
K. T. Park, K. Terakura and N. Hamada, J. Phys. C: Solid State Phys. 20, 1241(1987), by using the [FLAPW] method.
G. Kern, G. Kresse and J. Hafner, Phys. Rev. B59, 8551(1999)[VASP]
BN(cubic and hexagonal)
T. E. Mosuang and J. E. Lowther, Journal of Physics and Chemistry of Solids 63, 363(2002)[Stability][Different hexagonal forms]
BN(Impurity, C, O)
W. Orellana and H. Chacham, Phys. Rev. B62, 10135(2000)[Energetics][Interaction][Vacancy]
BN, BP
R. M. Wentzcovitch, K. J. Chang and M. L. Cohen, Phys. Rev. B34, 1071(1986)
BN, BP, BAs
M. P. Surh, S. G. Louie and M. L. Cohen, Phys. Rev. B43, 9126(1991)
BP, BAs, BSb
B. Bouhafs, H. Aourag, M. Ferhat and M. Certier, J. Phys.: Condens. Matter 11, 5781(1999)[Ionic and covalent]
5H-BN
K. Kobayashi and S. Komatsu, Journal of the Physical Society of Japan, Vol. 76, No. 11, 113707(2007)[PWPP][ABINIT][Indirect band gap][5H polytype]
2H-, 3H-, 3C-, 4H-, 5H-, 6H-BN(SiC, AlN), 6H: ABCACB, ABCBCB
K. Kobayashi and S. Komatsu, Journal of the Physical Society of Japan, Vol. 77, No. 8, 084703(2008)[PWPP][Polytype][NCPS2K]
48H-BN, 20H-SiC, 30H-AlN
K. Kobayashi and S. Komatsu, Trans. MRS-J, Vol. 37, 583-588 (2012)[IUMRS-ICEM2012]
4H-AlBN, 4H-AlAsN, 4H-AlPN, 2H-, 3H-, 5H-, 6H-, and 12H-AlBN, 3x2H-AlBN
K. Kobayashi and S. Komatsu, Trans. MRS-J, Vol. 38[3], 485-492 (2013)
Liquid Oxygen
T. Oda and A. Pasquarello, Phys. Rev. B70, 134402(2004)[Noncollinear magnetism][Liquid]
O(High pressure)
K. Kususe, Y. Hori, S. Suzuki and K. Nakao, Journal of the Physical Society of Japan, Vol. 68, No. 8, 2692(1999), by using the FP-LCAO method.
Dense oxygen
J. B. Neaton and N. W. Ashcroft, Phys. Rev. Lett., Vol. 88, No. 20, 205503)(2002)[VASP-PAW][Low-energy][Linear structure][Dense]
N(Polymeric,High pressure)
C. Mailhiot, L. H. Yang and A. K. McMahan, Phys. Rev. B46, 14419(1992)
F. Zahariev, et. al., Phys. Rev. Lett., Vol. 97, No. 15, 155503(2006)[VASP-PAW][Systematic method][New phase]
Nitrogen(High pressure)
W. D. Mattson, D. Sanchez-Portal, S. Chiesa and R. M. Martin, Phys. Rev. Lett., Vol. 93, No. 12, 125501(2004)[ABINIT][CRYSTAL98][Prediction][New phases][High pressure]
P
T. Sasaki, K. Shindo, K. Niizeki and A. Morita, Solid State Communications, Vol. 62, No. 12, 795(1987)
Black Phosphorus (P)
K. Shibata, J. Takahashi, T. Sasaki and A. Morita, "Revised Results for the Band Properties of Black Phosphorus", Journal of the Physical Society of Japan, Vol. 57, No. 6, 1876(1988)
A. Morita and T. Sasaki, Journal of the Physical Society of Japan, Vol. 58, No. 5, 1694(1989)[Electron-phonon interaction][Anisotropic mobility][Boltzmann equation][Rigid ion model]
CdSe
O. Zakharov, A. Rubio and M. L. Cohen, Phys. Rev. B51, 4926(1995)
CdF2(Ga, In-doped)
C. H. Park and D. J. Chadi, Phys. Rev. Lett., Vol. 82, No. 1, 113(1999)
CdCr2S4, CdCr2Se4(Spinel)
N. Shanthi, P. Mahadevan and D. D. Sarma, Journal of Solid State Chemistry 155, 198(2000), by using the [LMTO] method.
CdAl2Se4
M. Fuentes-Cabrera and O. F. Sankey, J. Phys.: Condens. Matter 13, 1669(2001)[VASP][GDFT][Ordered-vacancy]
H(High pressure)
H. Chacham and S. G. Louie, Phys. Rev. Lett., Vol. 66, No. 1, 64(1991) with [GW] approximation.
J. S. Tse and D. D. Klug, NATURE, Vol. 378, 595(1995)
B. G. Pfrommer and S. G. Louie, Phys. Rev. B58, 12680(1998)[Magnetic]
K. Nagao and H. Nagara, Phys. Rev. Lett., Vol. 80, No. 3, 548(1998)[Raman][Infrared active vibrational]
K. Nagao, T. Takezawa and H. Nagara, Phys. Rev. B59, 13741(1999)
K. A. Johnson and N. W. Ashcroft, Nature, Vol. 403, 10 February, 632(2000)[High pressure][Bandgap][Closure]
I. Souza, R. M. Martin, N. Marzari, X. Zhao and D. Vanderbilt, Phys. Rev. B62, 15505(2000)[Wannier function][Polarization][Infrared absorption][High pressure]
L. A. Collins, S. R. Bickham, J. D. Kress, S. Mazevet, T. J. Lenosky, N. J. Troullier and W. Windl, Phys. Rev. B63, 184110(2001)[VASP][Dynamical][Optical][Warm dense][FTDF-MD][High pressure]
E. G. Maksimov and D. Yu. Savrasov, Solid State Communications 119, 569(2001)[Lattice stability][Superconductivity][High pressure], by using the FP-[LMTO] method.
Je-Luen Li, G.-M. Rignanese, E. K. Chang, X. Blase and S. G. Louie, Phys. Rev. B66, 035102(2002)[GW][Metal-insulator transition][bcc hydrogen]
S. A. Bonev, E. Schwegler, T. Ogitsu and G. Galli, Nature, Vol. 431, 7 Octorber, 669(2004)[GP code][Quantum fluid]
Molecular metallic hydrogen(High pressure)
L. Zhang, et. al., Solid State Communications 141, 610(2007)[Quantum-ESPRESSO][WIEN2k][Prediction][Superconductivity]
Li(High pressure)
J. B. Neaton and N. W. Ashcroft, Nature, Vol. 400, 8 July, 141(1999), by using the [PAW][VASP] method.
D. Kasinathan, et. al., Phys. Rev. Lett., Vol. 96, No. 4, 047004(2006)[Superconductivity][Lattice instability][Compressed][Fermi surface hot spot], by using the FP-[LMTO] method.
R. E. Alonso, et. al., Phys. Rev. B73, 064101(2006)[WIEN2k][Linear and nonlinear optical][Pressure]
J. S. Tse, D. D. Klug and T. Iitaka, Phys. Rev. B73, 212301(2006)[ABINIT][Dynamics][Elemental][Megabar pressure]
A. Rodriguez-Prieto, et. al., Phys. Rev. B74, 172104(2006)[VASP-PAW][PWSCF][Complexity][Fermi surface deformation][Compressed]
bcc and fcc lithium
K. Iyakutti and C. N. Louis, Phys. Rev. B70, 132504(2004)[High pressure][Superconductivity], by using the TB-[LMTO]-ASA method.
Li, Na(Pressure)
N. E. Christensen and D. L. Novikov, Phys. Rev. B73, 224508(2006)[Superconductive][Pressure], by using the FP-[LMTO] method.
Li, K, Al(Extreme pressure)
G. Profeta, et. al., Phys. Rev. Lett., Vol. 96, No. 4, 047003(2006)[PWSCF][SCDFT][Superconductivity]
Li (fcc), I(fcc), Te (bcc)
S. U. Maheswari, H. Nagara, K. Kusakabe and N. Suzuki, Journal of the Physical Society of Japan, Vol. 74, No. 12, 3227(2005)[FP-LMTO][FLAPW][Lattice dynamics][Pressure induced superconductivity][Softening][Phonon anomaly][Electron phonon interaction]
Methanol(Crystal)(High pressure)
D. R. Allan, S. J. Clark, M. J. P. Brugmans, G. J. Ackland and W. L. Vos, Phys. Rev. B58, R11809(1998)
Zn(High pressure)
D. Singh and D. A. Papaconstantopoulos, Phys. Rev. B42, 8885(1990), by using the [LAPW] method.
S. Meenakshi, V. Vijayakumar, B. K. Godwal and S. K. Sikka, Phys. Rev. B46, 14359(1992), by using the [LMTO] method.
ZnO(High pressure)
J. M. Recio, M. A. Blanco, V. Luana, R. Pandey, L. Gerward and J. S. Olsen, Phys. Rev. B58, 8949(1998), by using the LCAO method.
ZnO
A. F. Kohan, G. Ceder, D. Morgan, C. G. Van de Walle, Phys. Rev. B61, 15019(2000)[VASP][Point defect]
N. A. Hill and U. Waghmare, Phys. Rev. B62, 8802(2000)[Strain-electronic interplay][Stress][Temperature][Piezoelectric]
ZnS
J. L. Martins, N. Troullier and S.-H. Wei, Phys. Rev. B43, 2213(1991)
ZnS(High pressure)
A. Nazzal and A. Qteish, Phys. Rev. B53, 8262(1996)
X. Chen, et. al., Solid State Communications 139, 246(2006)[CASTEP][Pressure induced phase transition]
ZnS(SC16)(High pressure)
A. Qteish and M. Parrinello, Phys. Rev. B61, 6521(2000)[PWPP][Stability], by using the FP-[LMTO] method.
ZnS, ZnSe(High pressure)
A. Qteish and A. Nunoz, phys. stat. sol. (b) 223, 417(2001)[Stability]
ZnTe(Pressure)
G.-D. Lee and J. Ihm, Phys. Rev. B53, R7622(1996)
Li, Na, N in ZnSe
C. G. Van de Walle, D. B. Laks, G. F. Neumark and S. T. Pantelides, Phys. Rev. B47, 9425(1993)
ZnS, ZnSe, ZnTe
G.-D. Lee, M. H. Lee and J. Ihm, Phys. Rev. B52, 1459(1995)
ZnFe2O4
D. J. Singh, M. Gupta and R. Gupta, Phys. Rev. B63, 205102(2001)[Spinel], by using the [LAPW] method.
Bi3Fe5O12 (BIG)
T. Oikawa, S. Suzuki and K. Nakao, Journal of the Physical Society of Japan, Vol. 74, No. 1, 401(2005)[FFLCAO][SFLCAO][Spin-orbit interaction]
CdGeP2
P. Mahadevan and A. Zunger, Phys. Rev. Lett., Vol. 88, No. 4, 047205(2002)[VASP][Room-temperature ferromagnetism][Doped][Semiconducting]
ZnGeP2
S. Limpijumnong, W. R. L. Lambrecht and B. Segall, Phys. Rev. B60, 8087(1999), by using the FP-[LMTO] method.
ZnGeAs2
A. Janotti, Su-Huai Wei, S. B. Zhang and S. Kurtz, Phys. Rev. B63, 195210(2001), by using the [LAPW] method.
LiZnAs
D. M. Wood and W. H. Strohmayer, Phys. Rev. B71, 193201(2005)[ABINIT][Vibrational spectrum]
ZnAl2O4
C. M. Fang, C.-K. Loong, G. A. de Wijs and G. de With, Phys. Rev. B66, 144301(2002)[VASP][Phonon][Inelastic neutron scattering]
ZnAl2O4, ZnGa2O4
S. K. Sampath, D. G. Kanhhere and R. Pandey, J. Phys.: Condens. Matter 11, 3635(1999), by using the TB-[LMTO] method.
TlS
W. Shimosaka and S. Kashida, Journal of the Physical Society of Japan, Vol. 73, No. 6, 1532(2004)[LMTART][Ferroelectric][Tetragonal][Monoclinic]
PtSSe
C. Mankai and H. Romdhani, J. Phys.: Condens. Matter 12, 907(2000), by using the [LMTO]-ASA method.
EuSe(High pressure)
D. Singh, M. Rajagopalan and A. K. Bandyopadhyay, Solid State Communications 112, 39(1999), by using the TB-[LMTO]-ASA method.
D. Singh, M. Rajagopalan, M. Husain and A. K. Bandyopadhyay, Solid State Communications 115, 323(2000)[Stability], by using the TB-[LMTO]-ASA method.
US(Magnetic)(Hartree-Fock)
T. Shishidou, T. Oguchi and T. Jo, Phys. Rev. B59, 6813(1999), by using PS and [FLAPW] method.
Fe, Gd, US
H. Yamagami, Journal of the Physical Society of Japan, Vol. 67, No. 9, 3176(1998), by using the R[LAPW] method.
hcp Gd
S. Khmelevskyi, I. Turek and P. Mohn, Phys. Rev. B70, 132401(2004)[Spontaneous volume magnetostriction][Non-Stoner][Valence band], by using the TB-[LMTO]-ASA method.
TbN(High pressure)
J. M. Jakobsen, G. K. H. Madsen, J.-E. Jorgensen, J. S. Olsen and L. Gerward, Solid State Communications 121, 447(2002)[Experiment][Theory][Wien97][High pressure][XRD]
Am
P. Söderlind, R. Ahuja, O. Eriksson, B. Johansson and J. M. Wills, Phys. Rev. B61, 8119(2000)[Delocalization][New phase], by using the FP-[LMTO] method.
Americium monochalcogenides, monopnictides
L. Petit, A. Svane, W. M. Temmerman and Z. Szotek, Phys. Rev. B63, 165107(2001)[SIC], by using the [LMTO-ASA] method.
alpha-U
H. Yamagami and A. Hasegawa, Journal of the Physical Society of Japan, Vol. 59, No. 7, 2426(1990)[Self-consistent symmetrized][RAPW][Fermi surface]
alpha-Pu
J. Bouchet, R. C. Albers, M. D. Jones and G. Jomard, Phys. Rev. Lett., Vol. 92, No. 9, 095503(2004)[VASP-PAW][New pseudophase]
H. R. Gong and A. K. Ray, Journal of the Physical Society of Japan, Vol. 76, No. 11, 114701(2007)[WIEN2k][Localization-delocalization transition][5f electron][[Antiferromagnetic]
delta-Pu
S. Y. Savrasov, G. Kotliar andf E. Abrahams, Nature, Vol. 410, 12. April, 793(2001)[DMFT][Correlated electron], by using the TB-[LMTO] method.
P. Söderlind, et. al., Phys. Rev. B70, 144103(2004)[EMTO][PAW][Elastic constant][Phonon], by using the FP-[LMTO] method.
Th
M. Higuchi, H. Yamagami and A. Hasegawa, Journal of the Physical Society of Japan, Vol. 63, No. 12, 4463(1994)[RAPW][Fermi surface][dHvA]
Th, Pa, U, Np, Pu
M. Penicaud, J. Phys.: Condens. Matter 12, 5819(2000)[Wien97][MTO][Stability]
NpGe3
H. Yamagami, Journal of the Physical Society of Japan, Vol. 75, No. 2, 024711(2006)[RLAPW][Fermi surface][dHvA]
Light actinides
N. Richard, S. Bernard, F. Jollet and M. Torrent, Phys. Rev. B66, 235112(2002)[ABINIT]
Chromium spinel chalcogenides(Kerr effect)
V. N. Antonov, V. P. Antropov, B. N. Harmon, A. N. Yaresko and A. Ya. Rerlov, Phys. Rev. B59, 14552(1999), by using the Fully relativistic spin-polarized [LMTO] method.
Neodymium chalcogenides(Kerr effect)
V. N. Antonov, B. N. Harmon, A. N. Yaresko and A. Ya. Rerlov, Phys. Rev. B59, 14561(1999), by using the Fully relativistic spin-polarized [LMTO] method.
U3Bi4
K. Knöpfle, L. M. Sandratskii and J. Kübler, Journal of Alloys and Compounds 309, 31(2000)[MASW][Noncolinear][Magnetic][Order]
Lanthanide and Actinide Compounds
C. J. Pickard, B. Winkler, R. K. Chen, M. C. Payne, M. H. Lee, J. S. Lin, J. A. White, V. Milman and D. Vanderbilt, Phys. Rev. Lett., Vol. 85, No. 24, 5122(2000)[PWPP]
UO2
J. P. Crocombette, F. Jollet, L. T. Nga and T. Petit, Phys. Rev. B64, 104107(2001)[ABINIT][Point defect]
R. Laskowski, G. K. H. Madsen, P. Blaha and K. Schwarz, Phys. Rev. B69, 140408(2004)[WIEN2k][LDA+U][Magnetic][EFG]
Uranium chalcogenides and pnictides
V. N. Antonov, B. N. Harmon, A. N. Yaresko and A. Ya. Rerlov, Phys. Rev. B59, 14571(1999), by using the Fully relativistic spin-polarized [LMTO] method.
RNi2B2C (R = Y, La, Pr-Tm, Lu)
M. Divis, K. Schwarz, P. Blaha, G. Hilscher, H. Michor and S. Khmelevskyi, Phys. Rev. B62, 6774(2000)[Wien97][Electric field gradient]
Rare-earth nickel pnictides(Thermoelectric)
P. Larson, S. D. Mahanti, S. Sportouch and M. G. Kanatzidis, Phys. Rev. B59, 15660(1999), by using PS and [FLAPW] method.
Y2Fe14B, Gd2Fe14X (X = -,B,C,N)[Magnetic]
M. Yamaguchi and S. Asano, Physica B 254, 73(1998), by using PS and [FLAPW] method.
Y3Al5O12(YAG)
Yong-Nian Xu and W. Y. Ching, Phys. Rev. B59, 10530(1999), by using the OLCAO method.
M. A. Gülgün, Wai-Yim Ching, Yong-Nian Xu and M. Rühle, Philosophical Magazine B, Vol. 79, No. 6, 921(1999), by using the OLCAO method.
alpha- Al2O3, Y3Al5O12, YAlO3, Y4Al2O9, Y2O3
W. Y. Ching and Yong-Nian Xu, Phys. Rev. B59, 12815(1999), by using the OLCAO method.
Y1-xNi2
A. Lindbaum, J. Hafner and E. Gratz, J. Phys.: Condens. Matter 11, 1177(1999)[VASP]
Y(FeV)12
J. Deniszczyk and R. Kosimow, J. Phys.: Condens. Matter 10, 10999(1998), by using the TB-[LMTO] method.
BaVS3
X. Jiang and G. Y. Guo, Phys. Rev. B70, 035110(2004)[VASP-PAW][Exchange interaction]
A. Sanna, C. Franchini, S. Massidda and A. Gauzzi, Phys. Rev. B70, 235102(2004)[VASP][LDA+U][Electronic correlation][Ground-state][Pressure-induced metal-insulator transition]
(LaS)1.18VS2(Incommensurate)
L. Cario, J. Rouxel, A. Meerschaut, Y. Moelo, B. Corraze and O. Chauvet, J. Phys.: Condens. Matter 11, 2887(1999), by using the TB-[LMTO]-ASA47 method.
Transition-metal sulphides(VS, etc)(Magnetic)
D. Hobbs and J. Hafner, J. Phys.: Condens. Matter 11, 8197(1999)[VASP][PAW]
SmS
C. Lehner, M. Richter and H. Eschrig, Phys. Rev. B58, 6807(1998), by using the LCAO + projection techniqes.
BeS, BeSe, BeTe
A. Munoz, P. Rodriguez-Hernandez and A. Mujica, Phys .Rev. B54, 11861(1996)
A. Munoz, P. Rodriguez-Hernandez and A. Mujica, phys. stat. sol.(b) 198, 439(1996)
BeO
P. E. V. Camp and V. E. V. Doren, J. Phys.: Condens. Matter 8, 3385(1996)
(High pressure)J. C. Boettger and J. M. Wills, Phys. Rev. B54, 8965(1996), by using the FP-[LMTO] method.
BeO(Hexagonal)
V. Milman and M. C. Warren, J. Phys.: Condens. Matter 13, 241(2001)[CASTEP][Elasticity]
Be2C
C. H. Lee, W. R. L. Lambrecht and B. Segall, Phys. Rev. B51, 10392(1995)
BaS, CaSe(High pressure)(CsCl)(GW)(Experiment)
P. Cervantes, Q. Williams, M. Cote, M. Rohlfing, M. L. Cohen and S. G. Louie, Phys. Rev. B58, 9793(1998)
Cs (Clay minerals)
M. Okumura, H. Nakamura and M. Machida, Journal of the Physical Society of Japan, Vol. 82, No. 3, 033802(2013)[VASP][Mechanism of strong affinity][Clay mineral][Radioactive Cesium][Adsorption][Frayed edge site]
Cs (Mica)
S. Suehara and H. Yamada, Geochimica et Cosmochimica Acta 109 62(2013)[Quantum-ESPRESSO][CPMD][Stability][Dry and wet environment]
CsI
B. Winkler and V. Milman, J. Phys.: Condens. Matter 9, 9811(1997)
CsI, CsBr, CsCl(High pressure)
M. B. Nardelli, S. Baroni and P. Giannozzi, Phys. Rev. B51, 8060(1995)
CsGeCl3(Pressure)
B. Winkler, V. Milman and Ming-Hsien Lee, J. Chem. Phys., Vol. 108, No. 13, 5506(1998)[CASTEP][Stereochemical][Lone electron pair]
Na3Sb, Na2KSb
A. R. H. F. Ettema and R. A. de Groot, Phys. Rev. B61, 10035(2000)[LSW]
K-Sb system
K. Seifert-Lorenz and J. Hafner, Phys. Rev. B59, 829(1999)[VASP]
K. Seifert-Lorenz and J. Hafner, Phys. Rev. B59, 843(1999)[VASP][Liquid]
InI
M. I. Kolinko, Phys. Rev. B55, 4007(1997)
Li, Al, P
C. Woodward, B. I. Min, R. Benedek and J. Garner, Phys. Rev. B39, 4853(1989)
alpha-Ga boron
Y. Ma, J. S. Tse, D. D. Klug and R. Ahuja, Phys. Rev. B70, 214107(2004)[VASP-PAW][TM][Electron-phonon coupling]
alpha-Ga
X. G. Gong, G. L. Chiarotti, M. Parrinello and E. Tosatti, Phys. Rev. B43, 14277(1991)
Ga(High pressure)
K. Takemura, K. Kobayashi and M. Arai, Phys. Rev. B58, 2482(1998)[Experiment][Theory][WIEN97][PWPP][Phase transition]
Z. Li and J. S. Tse, Phys. Rev. B62, 9900(2000)[VASP][High pressure][Structural transformation]
GaN
S.-H. Jih and J. Ihm, phys. stat. sol. (b) 191, 387(1995)
K. Karch, F. Bechstedt and T. Pletl, Phys. Rev. B56, 3560(1997)[3d core electron]
GaN(High pressure)
A. Munoz and K. Kunc, Phys. Rev. B44, 10372(1991)
GaP, InP, InAs(High pressure)
A. Mujica and R. J. Needs, Phys. Rev. B55, 9659(1997)
GaP(110), InP(110), GaAs(110), InAs(110)(Surface)
J. L. A. Alves, J. Hebenstreit and M. Scheffler, Phys. Rev. B44, 6188(1991)
GaMo4S8, GaV4S8
N. Shanthi and D. D. Sarma, Journal of Solid State Chemistry 148, 143(1999)[Vacancy][Ordered], by using the [LMTO-ASA] method.
GaAsO4(High pressure)
W. Duan, R. M. Wentzcovitch and J. R. Chelikowsky, Phys. Rev. B60, 3751(1999)
SnMo6S8 (Chevrel phase)
L. Ehm, et. al., Phys. Rev. B72, 014113(2005)[Experiment][Theory][CASTEP][Chevrel phase][High pressure]
NpAs, NpTe(Pressure)
Ch. U. M. Trinadh, M. Rajagopalan and S. Natarajan, Journal of Alloys and Compounds 274, 18(1998), by using the TB-[LMTO] method.
AlN(High pressure)
P. E. V. Camp, V. E. V. Doren and J. T. Devreese, Phys. Rev. B44, 9056(1991)
InN
L. Bellaiche, K. Kunc and J. M. Besson, Phys. Rev. B54, 8945(1996)
FeN(NaCl type)(Magnetic)
H. Shimizu, M. Shirai and N. Suzuki, Journal of the Physical Society of Japan, Vol. 67, No. 3, 922(1998)[FLAPW][Magnetism][Hyperfine field]
A. Filippetti and W. E. Pickett, Phys. Rev. B59, 8397(1999)
AlSb(High pressure)
P. Rodriguez-Hernandez, A. Munoz and A. Mujica, phys. stat. sol. (b) 198, 455(1996)
Ar(High pressure)
T. Iitaka and T. Ebisuzaki, Phys. Rev. B65, 012103(2002)[CASTEP][Elastic][High pressure]
Solid Ar(High pressure)
J. S. Tse, D. D. Klug, V. Shpakov and J. R. Rodgers, Solid State Communications 122, 557(2002)[VASP-PAW][Elastic][Quasi-harmonic lattice dynamics]
Ar, Kr(High pressure)
I. Kwon, L. A. Collins, J. D. Kresse and N. Troullier, Phys. Rev. B52, 15165(1995)
Xe
M. Springborg, Phys.: Condens. Matter 12, 9869(2000)[Wien97][FP-LMTO][LMTO-ASA][Structural]
J. K. Dewhurst, R. Ahuja, S. Li and B. Johansson, Phys. Rev. Lett., Vol. 88, No. 7, 075504(2002)[Lattice dynamics][Pressure]
Ne, Ar, Kr, Xe(High pressure)
T. Tsuchiya and K. Kawamura, J. Chem. Phys., Vol. 117, No. 12, 5859(2002)[FPLMTO][Elasticity]
S(High pressure)
O. Zakharov and M. L. Cohen, Phys. Rev. B52, 12572(1995)
S. P. Rudin and A. Y. Liu, Phys. Rev. Lett., Vol. 83, No. 15, 3049(1999)[Superconductor]
S(Liquid)
J. S. Tse and D. D. Klug, Phys. Rev. B59, 34(1999)
1T-TiS2
S. Sharma, T. Nautiyal, G. S. Singh, S. Auluck, P. Blaha and C. Ambrosch-Draxl, Phys. Rev. B59, 14833(1999)[Wien87]
TiS2, TiSe2(Bulk and Surface)
C. M. Fang, R. A. de Groot and C. Haas, Phys. Rev. B56, 4455(1997)
M1/3TiS2 (M = Cr, V, Ti)
T. Teshima, N. Suzuki and K. Motizuki, Journal of the Physical Society of Japan, Vol. 60, No. 3, 1005(1991)[APW][Intercalation][Ferromagnetic]
TiO2
K. M. Glassford and J. R. Chelikowsky, Phys. Rev. B46, 1284(1992)
TiO2 anatase
M. Mikami, S. Nakamura, O. Kitao and H. Arakawa, Phys. Rev. B66, 155213(2002)[ABINIT][Lattice dynamics][Dielectric]
TiO2(High pressure)
J. K. Dewhurst and J. E. Lowther, Phys. Rev. B54, R3673(1996)[Structural phase]
TiO2(Optic)
R. Asahi, Y. Taga, W. Mannstadt and A. J. Freeman, Phys. Rev. B61, 7459(2000), by using the [FLAPW] method.
TiC(Lattice dynamics)
P. T. Jochym, K. Parlinski and M. Sternik, Eur. Phys. J. B 10, 9(1999)[CASTEP]
TiC, TiN, TiO(High pressure)
R. Ahuja, O. Eriksson, J. M. Wills and B. Johansson, Phys. Rev. B53, 3072(1996), by using the FP-[LMTO] method.
TiC, ZrC, HfC
J. E. Lowther, Journal of Physics and Chemistry of Solids 66, 1064(2005)[ABINIT][Binary][Ternary]
ZrC
D. T. Jochym and K. Parlinski, Eur. Phys. J. B 15, 265(2000)[CASTEP][Lattice dynamics][Phonon][Elastic]
MnC
M. C. Qian, C. Y. Fong and L. H. Yang, Phys. Rev. B70, 052404(2004)[VASP][LDA+U][Coexistence][Localized magnetic moment][Opposite-spin itinerant]
Transition metal nitrides
C. Stampfl, W. Mannstadt, R. Asahi and A. J. Freeman, Phys. Rev. B63, 155106(2001)[Screened-exchange LDA], by using the [FLAPW] method.
S. Nagao, K. Nordlund and R. Nowak, Phys. Rev. B73, 144113(2006)[PWSCF][Anisotropic elasticity][Transition-metal mononitride]
L. Tsetseris, et. al., Phys. Rev. Lett., Vol. 99, No. 12, 125503(2007)[VASP-PAW][Role of N Defect][Thermally induced atomic-scale structural change]
Transition metal mononitrides
H. Shimizu, M. Shirai and N. Suzuki, Journal of the Physical Society of Japan, Vol. 66, No. 10, 3147(1997)[FLAPW][Structural][Magnetic]
Transition metal carbides and nitrides
J. C. Grossman, A. Mizel, M. Cote, M. L. Cohen and S. G. Louie, Phys. Rev. B60, 6343(1999)
Seung-Hoon Jhi, S. G. Louie, M. L. Cohen and J. Ihm, Phys. Rev. Lett., Vol. 86, No. 15, 3348(2001)[Vacancy][Hardening][Softening]
A. T. Paxton, M. van Schilfgaarde, M. MacKenzie and A. J. Craven, J. Phys.: Condens. Matter 12, 729(2000)[Near-edge][EELS][XAS][GW], by using the FP-[LMTO] method.
Seung-Hoon Jhi, S. G. Louie, M. L. Cohen and J. W. Morris, Jr., Phys. Rev. Lett., Vol. 87, No. 7, 075503(2001)[Mecahnical instability][Ideal shear strength]
Z. Wu, X. Chen, V. Struzhkin and R. E. Cohen, Phys. Rev. B71, 214103(2005)[ABINIT][Elasticity]
E. I. Isaev, et. al., Phys. Rev. B72, 064515(2005)[Anomalously enhanced superconductivity][Lattice dynamics]
A. Zaoui, S. Kacimi, B. Bouhafs and A. Roula, Physica B 358, 63(2005)[WIEN97][Bonding mechanism]
Actinide nitrides
R. Atta-Fynn and A. K. Ray, Phys. Rev. B76, 115101(2007)[WIEN2k][LDA+U(SIC)]
Ti2N
R. Eibler, J. Phys.: Condens. Matter 10, 10223(1998), by using the [FLAPW] method.
Ti2CS
B. Ramalingam, J. van Ek, J. M. MacLaren, M. E. McHenry and W. M. Garrison Jr., Philosophical Magazine B, Vol. 80, No. 3, 379(2000), by using the [LMTO][LKKR] method.
Ti2AlC, Ti2AlN
Y. Zhou and Z. Sun, Phys. Rev. B61, 12570(2000)[Layered][Ceramics][Bonding]
G. Hug and E. Fries, Phys. Rev. B65, 113104(2002), by using the [FLAPW] method.
Ti2MC, Ti2MN(M = Al, Ga, In)
A. L. Ivanovskii, R. F. Sabiryanov, A. N. Skazkin, Y. M. Zhukovskii and G. P. Shveikin, Inorganic Materials, Vol. 36, No. 1, 28(2000)[H-phase], by using the [LMTO-ASA] method.
Ti2AlNb(O Phase)
Xiang-Yuan Cui, Y. Jinlong, Li Qunxiang, X. Shangda and W. Chongyu, J. Phys.: Condens. Matter 11, 6179(1999), by using the FP-[LMTO] method.
Ti2XAl (X = Nb, V, Zr)
C. Ravi, P. Vajeeston, S. Mathijaya and R. Asokamani, Phys. Rev. B60, 15683(1999)[Phase stability], by using the TB-[LMTO] method.
Ti3N4
W. Y. Ching, S. Di Mo, L. Ouyang, I. Tanaka and M. Yoshiya, Phys. Rev. B61, 10609(2000)[OLCAO][Metal-insulator transition][Prediction]
GeC
A. Mahmood and L. E. Sansores, J. Mater. Res., Vol. 20, No. 5, 1101(2005)[CASTEP][Bulk modulus]
Zr2AlC, Zr2AlN
A. Yakoubi, et. al., Solid State Communications 139, 485(2006)[WIEN2k][Full-relativistic]
Zr2Al3C5
J. Wang, Y. Zhou, Z. Lin and T. Liao, Phys. Rev. B72, 052102(2005)[CASTEP][Chemical bonding][Bulk modulus][Ternary]
Ti2SnC, Ti2GeC
Y. C. Zhou, H. Y. Dong, X. H. Wang and S. Q. Chen, J. Phys.: Condens. Matter 12, 9617(2000)[Layered ternary], by using the [LMTO-ASA] method.
Ti3SiC2
Y. Zhou and Z. Sun, J. Phys.: Condens. Matter 12, L457(2000)[Bonding][Layered][Ternary]
J. Wang and Y. Zhou, Phys. Rev. B69, 144108(2004)[CASTEP][Polymorphism][Ceramic]
R. Yu, X. F. Zhang, L. L. He and H. Q. Ye, J. Mater. Res., Vol. 20, No. 5, 1180(2005)[WIEN2k][Topology][Elastic anisotropy][Polymorph]
Ti3AlC2
Y. C. Zhou, X. H. Wang, Z. M. Sun and S. Q. Chen, J. Matter. Chem., 11, 2335(2001)[CASTEP][Structural][Layered ternary]
Ti3GeC2
Z. Sun and Y. Zhou, J. Mater. Chem., 10, 343(2000)[Chemical bonding]
Ti4AlN3
Z. Sun and Y. Zhou, Journal of the Physical Society of Japan, Vol. 71, No. 5, 1313(2002)[CASTEP][Chemical bonding][Anisotropic bonding character]
Ti4CrBi2, Ti4MnBi2, Ti4FeBi2, Ti4CoBi2, Ti4NiBi2
R. Rytz and R. Hoffmann, Inorg. Chem. 38, 1609(1999)[MO][Extend Hückel TB]
PdTi, PtTi
X. Huang, K. M. Rabe and G. J. Ackland, Phys. Rev. B67, 024101(2003)[VASP][Energetics]
Immiscible Ru-Pd system
H. B. Guo, X. Y. Li and B. X. Liu, Journal of the Physical Society of Japan, Vol. 71, No. 12, 2933(2002)[VASP][Metastable phase formation][Immiscible][Ion mixing][Spin polarization]
Immiscible Y-Nb system
L. T. Kong, J. B. Liu and X. Liu, Journal of the Physical Society of Japan, Vol. 71, No. 1, 141(2002)[VASP][Possible non-equilibrium solid phase][Predict][Immiscible]
AsNMg3, SbNMg3
I. R. Shein and A. L. Ivanovskii, Journal of Solid State Chemistry 177, 61(2004)[COOP][Chemical bonding][Antiperovskite], by using the FP-[LMTO] method.
AsNCa3, PNCa3, BiNCa3
P. R. Vansant, P. E. Van Camp, V. E. Van Doren and J. L. Martins, Phys. Rev. B57, 7615(1998)[VCS]
CaCl2
J. A. Valgoma, J. M. Perez-Mato, A. Garcia, K. Schwarz and P. Blaha, Phys. Rev. B65, 134104(2002)[PWPP][Wien97][Ferroelastic phase transition]
RuO2
K. M. Glassford and J. R. Chelikowsky, Phys. Rev. B49, 7107(1994)
RuO2, beta-PtO2(Pressure)
R. Wu and W. H. Weber, J. Phys.: Condens. Matter 12, 6725(2000)[Phase transition], by using the [FLAPW] method.
BaRuO3
C. Felser and R. J. Cava, Phys. Rev. B61, 10005(2000), by using the TB-[LMTO]-ASA method.
SrRuO3, CaRuO3
G. Santi and T. Jarlborg, J. Phys.: Condens. Matter 9, 9563(1997)
Ca2RuO4
L. M. Woods, Phys. Rev. B62, 7833(2000)[Wien97]
Sr2RuO4(Magnetic)
P. K. de Boer and R. A. de Groot, Phys. Rev. B59, 9894(1999), by using the [FLAPW] method.
Sr2RuO4, Sr2RhO4
I. Hase and Y. Nishihara, Journal of the Physical Society of Japan, Vol. 65, No. 12, 3957(1996)[FLAPW][Fermi surface]
Sr3Ru2O7
I. Hase and Y. Nishihara, Journal of the Physical Society of Japan, Vol. 66, No. 11, 3517(1997)[FLAPW][Fermi surface]
Sr2VO4
Y. Imai and M. Imada, Journal of the Physical Society of Japan, Vol. 75, No. 9, 094713(2006)[LMTO-ASA][GW][Ground-state][Optical conductivity][Path-integral renormalization group][Spin-orbital coupled order][Orbital degeneracy]
Sr2FeReO6(TMR)
K.-I. Kobayashi, T. Kimura, Y. Tomioka, H. Sawada, K. Terakura and Y. Tokura, Phys. Rev. B59, 11159(1999), by using the [FLAPW] method.
MgO, MgS, HfO2
P. K. de Boer and R. A. de Groot, J. Phys.: Condens. Matter 10, 10241(1998), by using the [FLAPW] method.
Mg(OH)2, Ca(OH)2(Pressure)
S. Raugei, P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett., Vol. 83, No. 11, 2222(1999)[Frustration][Disorder]
Mica
S. Suehara, H. Yamada and T. Sasaki, Phys. Rev. B85, 224203(2012)[Quantum-ESPRESSO][DFPT][Virtual-crystal approach][Aluminum-avoidance material]
delta-AlOOH
Sa Li, R. Ahuja and B. Johansson, Solid State Communications 137, 101(2006)[VASP-PAW]FP-LMTO][Elastic][Optical][High pressure]
Cu2(NO3)(OH)3(Copper Hydroxonitrate)(Magnetic)
C. Massobrio, P. Rabu, M. Drillon and C. Rovira, J. Phys. Chem. B, 103, 9387(1999)[CPMD][Localization]
NiSi2/Si(111)(Interface)
G. Li and S. Rabii, Phys. Rev. B49, 2927(1994)
alpha-Sn/InSb(Interface)
K. Yamamoto and K. Kobayashi(NIRIM), Phys. Rev. B53, 4539(1996)
Nb/alpha-Al2O3(0001)(Interface)
C. Kruse, M. W. Finnis, J. S. Lin, M. C. Payne, V. Y. Milman, A. De Vita and M. J. Gillan, Philosophical Magazine Letters, Vol. 73, No. 6, 377(1996)
I. G. Batirev, A. Alavi, M. W. Finnis and T. Deutcsh, Phys. Rev. Lett., Vol. 82, No. 7, 1510(1999)
(GaX)1/(YAs)1(X=N, P; Y=Al, In)
Y. M. Gu, T. Pang, C. Chen, E. G. Wang and C. S. Ting, Phys. Rev. B54, 13784(1996)
(GaAs)1(AlAs)1(001)(Interface)
D. M. Bylander and L. Kleinman, Phys. Rev. B34, 5280(1986)
(GaAs)3(AlAs)3(001)(Interface)
D. M. Bylander and L. Kleinman, Phys. Rev. B36, 3229(1987)
GaAs-AlAs(110),(001)(Interface)
D. M. Bylander and L. Kleinman, Phys. Rev. Lett., Vol. 59, No. 18, 2091(1987)
Nb
S. G. Louie, K.-M. Ho and M. L. Cohen, Phys. Rev. B19, 1774(1979)
Mo
J.-H. Cho and M.-H. Kang, Phys. Rev. B47, 2979(1993)
Mo(001)(Surface)
G. P. Kerker, K. M. Ho and M. L. Cohen, Phys. Rev. B18, 5473(1978)
MoS2, MoSe2(Surface)
K. Kobayashi and J. Yamauchi, Phys. Rev. B51, 17085(1995)
MoS2(Surface)
P. Raybaud, J. Hafner, G. Kresse and H. Toulhoat, Phys. Rev. Lett., Vol. 80, No. 7, 1481(1998)
MoFe6S9
T. H. Rod, B. Hammer and J. K. Norskov, Phys. Rev. Lett., Vol. 82, No. 20, 4054(1999)
Li/Si(001)
H. Q. Shi, M. W. Radny and P. V. Smith, Surface Science 574, 233(2005)[VASP][Chemisorption][Monolayer coverage]
K/Si(001)(Surface)
H. Ishida and K. Terakura, Phys. Rev. B40, 11519(1989)
Y. Morikawa, K. Kobayashi(NIRIM), K. Terakura and S. Bluegel, Phys. Rev. B44, 3459(1991)
H. Q. Shi, M. W. Radny and P. V. Smith, Surface Science 561, 215(2004)[VASP]
Na/Si(001),K/Si(001)(Surface)
K. Kobayashi(NIRIM), Y. Morikawa, K. Terakura and S. Bluegel, Phys. Rev. B45, 3469(1992)
Ti/Si(001)(Surface)
K. Miwa and A. Fukumoto, Phys. Rev. B52, 14748(1995)
Si(111)-(7x7)
K. D. Brommer, M. Needels, B. E. Larson and J. D. Joannopoulos, Phys. Rev. Lett., Vol. 68, No. 9, 1355(1992)
I. Stich, et al., Phys. Rev. Lett., Vol. 68, No. 9, 1351(1992)
I. Stich, J. Kohanoff and K. Terakura, Phys. Rev. B54, 2642(1996)
W(110)(Surface)
K. W. Kwak, M. Y. Chou and N. Troullier, Phys. Rev. B53, 13734(1996)
Rh(001)(Surface)
J.-H. Cho and M.-Ho. Kang, Phys. Rev. B52, 13805(1995)
A. Eichler, J. Hafner, G. Kresse and J. Furthmuller, Surface Science 352-354, 689(1996)
A. Eichler, J. Hafner, J. Furthmuller and G. Kresse, Surface Science 346, 300(1996)
Ti(0001), Zr(0001)(Surface)
J.-H. Cho and K. Terakura, Phys. Rev. B56, 9282(1997)
TiO2(Surface)
M. Ramamoorthy, D. Vanderbilt and R. D. King-Smith, Phys. Rev. B49, 16721(1994)
SnO2(Surface)
J. Oviedo and M. J. Gillan, Surface Science 463, 93(2000)[VASP][Stoichiometric][Energetic]
SnO
G. W. Watson, J. Chem. Phys., Vol. 114, No. 2, 758(2001)[VASP][Origin][Electron distribution]
H2O/TiO2(110),H2O/SnO2(110)(Surface)
J. Goniakowski and M. J. Gillan, Surface Science 350, 145(1996)
V(001), Pd(001)
M. A. Khan, Journal of the Physical Society of Japan, Vol. 62, No. 5, 1682(1993)[LMTO-ASA][Magnetic][Optical][Surface]
CO/Pd(110)(Surface)
R. Ramprasad, K. M. Glassford, J. B. Adams and R. I. Masel, Surface Science 360, 31(1996)
C6H6/Ni(111), C6H6/Ni(100), C6H6/Ni(110)(Surface)
F. Mittendorfer and J. Hafner, Surface Science 472, 133(2001)[VASP][Adsorption]
Water/NaCl(Surface)
H. Meyer, P. Entel and J. Hafner, Surface Science 488, 177(2001)[VASP][Physisorption]
PbSe, PbTe
E. A. Albanesi, C. M. I. Okoye, C. O. Rodriguez. E. L. P. Blanca and A. G. Petukhov, Phys. Rev. B61, 16589(2000)[Wien97][Dielectric]
PbS, PbSe, PbTe
M. Lach-hab, D. A. Papaconstantopoulos and M. J. Mehl, Journal of Physics and Chemistry of Solids 63, 833(2002), by using the [LAPW] method.
PbS(001),PbTe(001)(Surface)
A. Satta and S. de Gironcoli, Phys. Rev. B63, 033302(2001)[Core-level shift]
TiC(001)(Surface)
E. Wimmer, A. Neckel and A. J. Freeman, Phys. Rev. B31, 2370(1985), by using PS and [FLAPW] method.
D. L. Price, J. M. Wills and B. R. Cooper, Phys. Rev. Lett., Vol. 77, No. 16, 3375(1996), by using the [LMTO] method.
TiC(bulk), TiC(001)-(1x1)(Surface)
S. Bagci, et al., Phys. Rev. B80, 035405(2009)[PWSCF][Phonon]
HfC(001)-(1x1)(Surface)
H. M. Tütuncü, et al., J. Phys.: Conf. Ser. 100, 072010(2008)[PWSCF][Phonon]
S/TiC(001)
J. A. Rodriguez, et. al., Phys. Rev. B69, 115414(2004)[Experiment][Theory][CASTEP][DMol][Adsorption][Surface][Photoemission]
TiC(001),ZrC(001),NbC(001),HfC(001),TaC(001)(Surface)
K. Kobayashi, Jpn. J. Appl. Phys. Vol. 39, No. 7B, 4311(2000)
Transition metal carbides (Surface)
H. W. Hugosson, et. al., Surface Science 557, 243(2004)[Surface energy][Work function], by using the FP-[LMTO][LMTO-ASA-GF] method.
Transition metal carbides (Bulk and Surface)
F. Vines, et. al., J. Chem. Phys., Vol. 122, No. 17, 174709(2005)[DMol3][VASP-PAW][Systematic][Bulk][Surface]
TiN(001)
C. V. Ciobanu, D. T. Tambe and V. B. Shenoy, Surface Science 582, 145(2005)[VASP][Step formation energy][Step interaction]
M. A. Wall, et. al., Phys. Rev. B70, 035413(2004)[Experiment][Theory][VASP][Nucleation kinetics][Homoepitaxial growth][Reactive magnetron sputtering]
Fe/TiN(001)
C. Wang, et. al., Materials Transactions, Vol. 51, No. 11, 2005(2010)[AIMD][Adsorption][Surface]
Co/TiC(001), Co/TiN(001)
S. V. Dudiy and B. I. Lundqvist, Phys. Rev. B64, 045403(2001)[DACAPO][Interface][Adhesion]
TiN(001), TiN(110), TiN(111)(Surface)
M. Marlo and V. Milman, Phys. Rev. B62, 2899(2000)[CASTEP][Different exchange-correlation functionals]
TiN(001),ZrN(001),NbN(001),HfN(001),TaN(001)
K. Kobayashi, Surface Science 493, 665(2001)
ScN, TiN, VN(Surface)
N. C. Hernandez, J. Graciani and J. F. Sanz, Surface Science 541, 217(2003)[VASP-PAW][Relaxation][Binary]
NbN, MoN (Surface)
I. M. Iskandarova, et. al., Surface Science 583, 69(2005)[PWSCF]
Ta(100), Ta(110)(Surface)
C. J. Wu, L. H. Yang, J. E. Klepeis and C. Mailhiot, Phys. Rev. B52, 11784(1995)
TaC(001)(Surface)
D. L. Price, J. M. Wills and B. R. Cooper, Phys. Rev. B48, 15301(1993), by using the [LMTO] method.
Stepped TaC surface
V. B. Shenoy and C. V. Ciobanu, Phys. Rev. B67, 081402(R)(2003)[VASP][Stepped surface] 081402(R)(2003)[VASP][Stepped surface]
TMC, TMN, AMO(Surface)
W. Liu, X. Liu, W. T. Zheng and Q. Jiang, Surface Science 600, 257(2006)[CASTEP][Surface energy][Ceramics][NaCl structure]
Hydrogen-adsorbed NbC(111)
Y. F. Zhang, J. Q. Li and L. X. Zhou, Surface Science 488, 256(2001)[DODPW][CRYSTAL98][Geometry][Adsorbed]
Al/WC(Interface)
D. J. Siegel, L. G. Hector Jr. and J. B. Adams, Surface Science 498, 321(2002)[VASP][Adhesion][Stability][Bonding][Interface]
Al/TiC(Interface)
L. M. Liu, S. Q. Wang and H. Q. Ye, Surface Science 550, 46(2004)[DACAPO][Adhesion][Bonding]
Co/TiC(001)(Interface)
S. V. Dudiy, Surface Science 497, 171(2002)[DACAPO][Magnetism][Adhesion]
TiC(001) by O2
Y. Zhang, J. Li and Z. Liu, J. Phys. CHem. B, 108, 17143(2004)[PWPP][CRYSTAL][Selective][Surface state]
N/Zr(0001)(Surface)
M. Yamamoto, M. Kurahashi, C. T. Chan, K. M. Ho and S. Naito, Surface Science 387, 300(1997)
H2/Cu(100)(Surface)
J. A. White, D. M. Bird, M. C. Payne and I. Stich, Phys. Rev. Lett., Vol. 73, No. 10, 1404(1994)
H2/Cu(111)(Surface)
A. Gross, B. Hammer, M. Scheffler and W. Brenig, Phys. Rev. Lett., Vol. 73, No. 23, 3121(1994)
B. Hammer and M. Scheffler, Phys. Rev. Lett., Vol. 73, No. 10, 1400(1994)
H/W(110)(Surface)
C. Bungaro, S. de Gironcoli and S. Baroni, Phys. Rev. Lett., Vol. 77, No. 12, 2491(1996)
Be(0001)(Surface)
R. Stumpf and P. J. Feibelman, Phys. Rev. B51, 13748(1995)
H/Be(0001)(Surface)
R. Stumpf, Phys. Rev. B53, R4253(1996)
HCl + HOCl -> H2O + Cl2/ice surface(Surface)
Z. F. Liu, C. K. Siu and J. S. Tse, Chemical Physics Letters 309, 335(1999)[Catalysis][VASP]
Fe, Ni(Magnetic)
T. Sasaki, A. M. Rappe and S. G. Louie, Phys. Rev. B52, 12760(1995)
Fe, Co, Ni
E. G. Moroni, G. Kresse, J. Hafner and J. Furthmuller, Phys. Rev. B56, 15629(1997)
Fe(High pressure)
F. Soderlind, J. A. Moriarty and J. M. Wills, Phys. Rev. B53, 14063(1996), by using the FP-[LMTO] method.
R. S. Rao, P. Modak, B. K. Godwal and S. K. Sikka, Phys. Rev. B59, 13498(1999), by using the [LMTO] method.
D. Alfe, M. J. Gillan and G. D. Price, Nature, Vol. 401, 30 September, 462(1999)[Earth's core][PAW][VASP]
L. Vocadlo, et. al., NATURE, Vol. 424, 31 July, 536(2003)[VASP-PAW][Thermal and chemical stabilization][BCC][Earth's core]
P. Modak, et. al., J. Mater. Sci. 41, 1523(2006)[PWSCF][Earth-core conditions]
A. Dewaele, et. al., Phys. Rev. Lett., Vol. 97, No. 21, 215504(2006)[ABINIT-PAW][Quasihydrostatic EOS][High pressure]
Ta(High pressure)
R. E. Cohen and O. Gülseren, Phys. Rev. B63, 224101(2001)[Thermal equation][High pressure], by using the [LAPW] method.
alpha-Fe2O3(Magnetic)
L. M. Sandratskii, M. Uhl and J. Kubler, J. Phys.: Condens. Matter 8, 983(1996)[ASW]
Fe3O4
A. Yanase and N. Hamada, Journal of the Physical Society of Japan, Vol. 68, No. 5, 1607(1999)[FLAPW][Verway transition][High temperature phase][Fermi surface]
Z. Szotek, et. al., Phys. Rev. B68, 054415(2003)[LMTO-ASA][SIC][Charge order]
I. Leonov, et. al., Phys. Rev. Lett., Vol. 93, No. 14, 146404(2004)[LSDA+U][Charge and orbital order], by using the TB-[LMTO] method.
Fe3O4(Surface)
R. Pentcheva, et. al., Phys. Rev. Lett., Vol. 94, No. 12, 126101(2005)[WIEN2k][Jahn-Teller stabilization][Polar][Surface]
Fe16N2
H. Tanaka, H. Harima, T. Yamamoto, H. Katayama-Yoshida, Y. Nakata and Y. Hirotsu, Phys. Rev. B62, 15042(2000)[Magnetism], by using the [FLAPW] method.
YFe10Mo2, YFe10Mo2N
J. Yang, Bo Cui, W. Mao, Y. Yang, D. Chen, J. Yang and C. Gou, Journal of the Physical Society of Japan, Vol. 67, No. 2, 576(1998)[LMTO-ASA][Magnetic][Hyperfine interaction][Neutron diffraction]
Ni3S2
Z. W. Lu, B. M. Klein and D. J. Singh, Phys. Rev. B54, 13542(1996), by using the [LAPW] method.
Ni7Al(Magnetic)(Destabilization)
C. Wolverton and A. Zunger, Phys. Rev. B59, 12165(1999), by using the [LMTO]-ASA method.
Ni, Pt3Cr, Pd3Cr
Z. W. Lu, B. M. Klein and H. T. Chau, Phys. Rev. B58, 9252(1998), by using the [LAPW] method.
LaNi5, alpha-La2Ni10H, beta-La2Ni10H14
H. Nakamura, D. Nguyen-Mahn and D. G. Pettifor, Journal of Alloys and Compounds 281, 81(1998), by using the TB-[LMTO]-ASA method.
LaCu6
H. Harima, A. Yanase and A. Hasegawa, Journal of the Physical Society of Japan, Vol. 59, No. 11, 4054(1990)[LAPW][Fermi surface]
Yb compounds(YbS, etc.)
W. M. Temmerman, Z. Szotek, A. Svane, P. Strange, H. Winter, A. Delin, B. Johansson, O. Eriksson, L. Fast and J. M. Wills, Phys. Rev. Lett., Vol. 83, No. 19, 3900(1999)[SIC-LSD], by using the [LMTO] method.
A. Svane, W. M. Temmerman, Z. Szotek, L. Petit, P. Strange and H. Winter, Phys. Rev. B62, 13394(2000)[SIC][Valency]
LuAl2, YbAl2
S. J. Lee, S. Y. Hong, I. R. Fisher, P. C. Canfield, B. N. Harmon and D. W. Lynch, Phys. Rev. B61, 10076(2000)[Optic], by using the TB-[LMTO]-ASA method.
YbInCu4, LuInCu4
K. Takegahara and T. Kasuya, Journal of the Physical Society of Japan, Vol. 59, No. 9, 3299(1990)[APW][Valence transition]
YbCu4Ag, YbCu4Au, YbCu4Pd, LuCu4Ag
P. Monachesi and A. Continenza, Phys. Rev. B54, 13558(1996)
YbN, YbP, YbAs
B. Winkler and V. Milman, Z. Kristallogr. 220, 700(2005)[CASTEP][Revised prediction][Phase transition pressure]
Yb4As3
V. N. Antonov, A. N. Yaresko, A. Y. Perlov, P. Thalmeier, P. Fulde, P. M. Oppeneer and H. Eschrig, Phys. Rev. B58, 9752(1998)[LDA+U], by using the SPR-[LMTO] method.
H. Harima, Journal of the Physical Society of Japan, Vol. 67, No. 1, 37(1998)[LAPW][Charge-ordering][Low-carrier system][Origin of semi-metallic behaviour][Structural phase transition]
EuTe
S. M. Jaya and W. Nolting, J. Phys.: Condens. Matter 9, 10439(1997), by using the TB-[LMTO] method.
Er in GaAs
A. Taguchi and T. Ohno, Phys. Rev. B56, 9477(1997)
CeRu2
M. Higuchi and A. Hasegawa, Journal of the Physical Society of Japan, Vol. 65, No. 5, 1302(1996)[RAPW][Type-II superconductor][Itinerant 4f electron][Fermi surface][dHvA]
LaRu2Ge2, CeRu2Ge2
H. Yamagami and A. Hasegawa, Journal of the Physical Society of Japan, Vol. 63, No. 6, 2290(1994)[RAPW][Fermi surface]
CeAl2, GdAl2(High pressure)
N. V. C. Shekar, P. Ch. Sahu, M. Yousuf, K. G. Rajan and M. Rajagopalan, Solid State Communications 111, 529(1999), by using the TB-[LMTO] method.
CeBO3, CeB3O6
F. Goubin, et. al., Journal of Solid State Chemistry 177, 89(2004)[Experiment][Theory][Wien2K][Optical]
CeCoIn5
J. Costa-Quintana and F. Lopez-Aguilar, Phy. Rev. B67, 132507(2003), by using the [APW] method.
CePt3Si
K. V. Samokhin, E. S. Zijlstra and S. K. Bose, Phys. Rev. B69, 094514(2004)[Unconventional surperconductor][Without inversion center], by using the [FLAPW] method.
Ce3Pt3Sb4, Ce3Pt3Bi4
K. Takegahara, H. Harima, Y. Kaneta and A. Yanase, Journal of the Physical Society of Japan, Vol. 62, No. 6, 2103(1993)[LAPW][Itinarant f electron]
Tb3Ni3Sb4, Tb3X4 (X = P, As, Sb)
K. Takegahara, Y. Kaneta and T. Kasuya, Journal of the Physical Society of Japan, Vol. 59, No. 12, 4394(1990)[APW][Semiconductor like behavior]
GdI2(Giant negative magnetoresistance)
C. Felser, K. Ahn, R. K. Kremer, R. Seshadri and A. Simon, Journal of Solid State Chemistry 147, 19(1999)[Prediction], by using the [LMTO-ASA] method.
CeSn3
A. Hasegawa, H. Yamagami and H. Johbettoh, Journal of the Physical Society of Japan, Vol. 59, No. 7, 2457(1990)[RAPW][Fermi surface][Heavy fermion]
CeN
A. Delin, P. M. Oppeneer, M. S. S. Brooks, T. Kraft and J. M. Wills, Phys. Rev. B55, R10173(1997), by using the FP-[LMTO] method.
CeP, CeAs, CeN
J. Laegsgaard and S. Svane, Phys. Rev. B58, 12817(1998), by using the [LMTO] method.
CeBi, CeSb, CeAs, CeP, CeN
O. Sakai and Y. Shimizu, Journal of the Physical Society of Japan, Vol. 76, No. 4, 044707[LMTO][DMFT][ARPES]
CeS, CeSe, CeTe(Pressure)
A. Svane, Phys. Rev. B59, 7888(1999)[SIC], by using the TB-[LMTO] method.
Ce
P. Ravindran, L. Nordstrom, R. Ahuja, J. M. Wills, B. Johansson and O. Eriksson, Phys. Rev. B57, 2091(1998), by using the FP-[LMTO] method.
gamma-Ce
S. V. Beiden, W. M. Temmerman, Z. Szotek and G. A. Gehring, Phys. Rev. Lett., Vol. 79, No. 20, 3970(1997), by using the [LMTO] with [SIC] method.
alpha-gamma Ce
J. Laegsgaard and A. Svane, Phys. Rev. B59, 3450(1999), by using the FP-[LMTO] with [SIC] method.
CeRh2
M. Higuchi, H. Yamagami and A. Hasegawa, Journal of the Physical Society of Japan, Vol. 63, No. 8, 3014(1994)[RAPW][RLAPW][Heavy-electron compound][Itinerant 4f electron][Fermi surface]
CeCo2, CeRh2, CeRu2
S. Tanaka, H. Harima and A. Yanase, Journal of the Physical Society of Japan, Vol. 67, No. 4, 1342(1998)[FLAPW][RLAPW][Fermi surface][Electronic specific-heat coefficient][Mass enhancement factor][Heavy fermion compound][Cubic Laves phase]
CeCu2Si2
H. Harima and A. Yanase, Journal of the Physical Society of Japan, Vol. 60. No. 1, 21(1991)[LAPW][Fermi surface][Heavy fermion superconductor]
CeRhAs
F. Ishii and T. Oguchi, Journal of the Physical Society of Japan, Vol. 73, No. 1, 145(2004)[FLAPW][Gap formation][Kondo insulator]
Ba(High pressure)
S. K. Reed and G. J. Ackland, Phys. Rev. Lett., Vol. 84, No. 24, 5580(2000)
Ba, alpha-Ce, Th
T. Charpentier, G. Zerah and N. Vast, Phys. Rev. B54, 1427(1996)
Th3Ni2B2N3
A. K. Verma, et. al., Solid State Communications 134, 329(2005)[WIEN2k][Possible][New superconducting][Insight]
BaB6
S. Massidda, R. Monnier and E. Stoll, Eur. Phys. J. B 17, 645(2000)[Narrow-band], by using the [FLAPW] method.
EuB6
J. Kunes and W. E. Pickett, Phys. Rev. B69, 165111(2004)[WIEN2k][LDA+U][Kondo and anti-Kondo coupling][Local moment]
NdB6
Y. Kubo, S. Asano, H. Harima and A. Yanase, Journal of the Physical Society of Japan, Vol. 62, No. 1, 205(1993)[KKR][Fermi surface][Antiferromagnetic][dHvA]
CexPb1-x/Ge(111)(Interface)
R. R. Stumpf, J. M. Carpinelli and H. H. Weitering, Phys. Rev. B59, 15779(1999)
delta-Pu
S. Y. Savrasov and G. Kotliar, Phys. Rev. Lett., Vol. 84, No. 16, 3670(2000)[LDA(GGA) + U][Ground state], by using the [LMTO] method.
CeNi
H. Yamagami and A. Hasegawa, Journal of the Physical Society of Japan, Vol. 60, No. 3, 1011(1991)[RAPW][Fermi surface][Itinerant 4f electron][Open orbit]
LaNi2Ge2, CeNi2Ge2
H. Yamagami, Journal of the Physical Society of Japan, Vol. 68, No. 6, 1975(1999), by using the relativistic [LAPW] method.
CaNi2P2, SrNi2P2, BaNi2P2
I. B. S. Banu, M. Rajagopalan, M. Yousuf and P. Shenbagaraman, Journal of Alloys and Compounds 288, 88(1999), by using the TB-[LMTO] method.
BaNiF4
C. Ederer and N. Spaldin, Phys. Rev. B74, 020401(R)(2006)[VASP-PAW][Electric-field-switchable magnet]
K2CuF4
C. T. Liang and K.-D. Schotte, Journal of the Physical Society of Japan, Vol. 74, No. 12, 3221(2005)[WIEN2k][LSDA][LDA+U][Jahn-Teller effect][Pressure][Structural change][
BaNiS2, BaCoS2
I. Hase, N. Shirakawa and Y. Nishihara, Journal of the Physical Society of Japan, Vol. 64, No. 7, 2533(1995)[FLAPW][Fermi surface][Dimensionality]
NdP, NdAs, NdSb, NdBi
M. De and S. K. De, Journal of Physics and Chemistry of Solids 60, 337(1999), by using the [LMTO] method.
M. De and S. K. De, J. Phys.: Condens. matter 11, 6277(1999)[LSDA+U][Magnetic][Magneto-optic], by using the FP-[LMTO] method.
YbGa3
M. Higuchi and A. Hasegawa, Journal of the Physical Society of Japan, Vol. 64, No. 3, 830(1995)[RLAPW][Itinerant 4f electron][Fermi surface]
TmGa3
V. B. Pluzhnikov, A. Czopnik, G. E. Grechnev, N. V. Savchenko and W. Suski, Phys. Rev. B59, 7893(1999)[Experiment][Theory], by using the FP-[LMTO] method.
Os(High pressure)
F. Occelli, et. al., Phys. Rev. Lett., 93, No. 9, 095502(2004)[VASP][Experimental evidence][Isostructural phase transition]
B. R. Sahu and L. Kleinman, Phys. Rev. B72, 113106(2005)[WIEN2k][Harder]
Os, OsC, OsN
J. Zheng, Phys. Rev. B72, 052105(2005)[CASTEP][Superhard][Hexagonal]
Ru2Si3, Os2Si3, Ru2Ge3, Os2Ge3
A. B. Filonov, D. B. Migas, V. L. Shaposhnikov, N. N. Dorozhkin, V. E. Borisenko, A. Heinrich and H. Lange, Phys. Rev. B60, 16494(1999)[Isostructural], by using the [LMTO] method.
CaSi2(High pressure)
K. Kusakabe, T. Ogitsu and S. Tsuneyuki, J. Phys.: Condens. Matter 10, 11561(1998)
CoSi2
V. Milman, M. H. Lee and M. C. Payne, Phys. Rev. B49, 16300(1994)
R. Stadler, W. Wolf, R. Podloucky, G. Kresse, J. Furthmuller and J. Hafner, Phys. Rev. B54, 1729(1996), by using PS and [FLAPW] method.
CoSb3
J. O. Sofo and G. D. Mahan, Phys. Rev. B58, 15620(1998), by using the [FLAPW] method.
CrSb
B. Liu, Phys. Rev. B67, 172411(2003)[Wien2K][Robust][Half-metallic][Ferromagnetic]
NiAs-type CrTe
M. Takagaki, T. Kawakami, N. Tanaka, M. Shirai and K. Motizuki, Journal of the Physical Society of Japan, Vol. 67, No. 3, 1014(1998)[LAPW][Pressure effect][Ferromagnetism][Pressure-induced transition]
CrAs, MnAs, CrSb, MnSb, VS, TiSe
K. Katoh and K. Motizuki, Journal of the Physical Society of Japan, Vol. 56, No. 2, 655(1987)[APW][Micorscopic theory][Structural transformation][NiAs-type]
Mo, W, MoSi2, WSi2
M. J. Zhu, D. M. Bylander and L. Kleinman, Phys. Rev. B36, 3182(1987)
WSe2
T. Straub, K. Fauth, T. Finteis, M. Hengsberger, R. Claessen, P. Steiner, S. Hufner and P. Blaha, Phys. Rev. B53, R16152(1996)
2H-WSe2(Optic)
S. Sharma, C. Ambrosch-Draxl, M. A. Khan, P. Blaha and S. Auluck, Phys. Rev. B60, 8610(1999), by using the [LMTO-ASA][Wien97] method.
(FeS2)(iron pyrite)
Y. Zeng and N. A. W. Holzwarth, Phys. Rev. B50, 8214(1994)
FeS2, CoS2
R. Ahuja, O. Eriksson and B. Johansson, Philosophical Magazine B, Vol. 78, No. 5/6, 475(1998), by using the [LMTO] method.
FeSi
E. Kulatov and H. Ohta, Journal of the Physical Society of Japan, Vol. 66, No. 8, 2386(1997)[LMTO-ASA][Field-induced itinerant metamagnetism][High magnetic field]
FeSi, FeSi2, Fe3Si
E. G. Moroni, W. Wolf, J. Hafner and R. Podloucky, Phys. Rev. B59, 12860(1999)[VASP], by using the [FLAPW] method.
CS2(Carbon disulfide)
P. F. Yuan and Z. J. Ding, Journal of Physics and Chemistry of Solids 68, 1841(2007)[CPMD][High-pressure phase transition]
s-C8H8(cubane)
S. Richardson and J. L. Martins, Phys. Rev. B58, 15307(1998)
B4C3
X. Guo, et. al., J. Phys. Chem. C, 111, 13679(2007)[CASTEP][Dense]
B4C4
Y. Zhang and L. Wang, Journal of the Physical Society of Japan, Vol. 82, No. 7, 073702(2013)[VASP-PAW][Prediction][Superhard]
B13C2
D. M. Bylander and L. Kleinman, Phys. Rev. B43, 1487(1991)
B12C3
D. M. Bylander, L. Kleinman and S. Lee, Phys. Rev. B42, 1394(1990)
beta-C3N4
A. Y. Liu and M. L. Cohen, SCIENCE, Vol. 245, 25 August, 841(1989)
A. Y. Liu and M. L. Cohen, Phys. Rev. B41, 10727(1990)
T. Hashimoto and M. Kohyama, Phys. Rev. B64, 012103(2001)[FPMD][Ground-state]
Yi Zhang, H. Sun and C. Chen, Phys. Rev. B76, 144101(2007)[Ideal tensile and shear strength]
beta-C3N4, gamma-C3N4
M. Marques, et. al., Phys. Rev. 70, 104114(2004)[VASP-PAW][Pressure effect][Vibration]
C3N4(graphitic)
J. E. Lowther, Phys. Rev. B59, 11683(1999)
M. Mattesini, S. F. Matar and J. Etourneau, J. Matter. Chem., 10, 709(2000)[VASP][Wien97][COOP:ASW][Stability]
Solid C3N4
Yi Zhang, H. Sun and C. Chen, Phys. Rev. B73, 064109(2006)[ABINIT][Strain dependent bonding][High elastic moduli][Low strength]
C3N4(defective, amorphous)
J. E. Lowther, Phys. Rev. B57, 5724(1998)
Si3N4, C3N4(Spinel)
Shang-Di Mo, L. Ouyang, W. Y. Ching, I. Tanaka, Y. Koyama and R. Riedel, Phys. Rev. Lett., Vol. 83, No. 24, 5046(1999)[OLCAO]
C3N4(alpha, beta, cubic, pseudocubic, graphitic), etc.
D. M. Teter and R. Hemley, SCIENCE, Vol. 271, 5 January, 53(1996)
Young-Gui Yoon, B. G. Pfrommer, F. Mauri and S. G. Louie, Phys. Rev. Lett., Vol. 80, No. 15, 3388(1998)[NMR][Chemical shift][Hard]
M. Mattesini, S. F. Matar, A. Snis, J. Etourneau and A. Mavromaras, J. Matter. Chem., 9, 3151(1999)[Stability][Ultra-hard], by using the [LMTO][ASW][Wien97] method.
beta-Ge3N4(High pressure, gamma phase)
J. Dong, O. F. Sankey, S. K. Deb, G. Wolf and P. F. McMillan, Phys. Rev. B61, 11979(2000)[VASP][GDFT]
Ge3N4(High pressure)
J. E. Lowther, Phys. Rev. B62, 5(2000)[Phase][Bonding]
Cubic Hf3N4 and Zr3N4
M. Mattesini, R. Ahuja and B. Johansson, Phys. Rev. B68, 184108(2003)[VASP][Hard material]
Superhard materials
J. E. Lowther, Phys. stat. sol. (B)217, 533(2000)
C3B, C5B
Q. Wang, L.-Q. Chen and J. F. Annett, Phys. Rev. B55, 8(1997)
K1-xB6, KB5C
S. V. Okatov and A. L. Ivanovskii, phys. stat. sol. (B) 222, R6(2000)[Cation-deficient][New cubic], by using the TB-[LMTO]-ASA method.
BC2N
A. Y. Liu, R. M. Wentzcovitch and M. L. Cohen, Phys. Rev. B39, 1760(1989)
beta-BC2N
J. Sun, et. al., Phys. Rev. B74, 193101(2006)[PWSCF][Infrared][Raman spectra]
h-BC2N
Y. Tateyama, T. Ogitsu, K. Kusakabe and S. Tsuneyuki, Phys. Rev. B55, R10161(1997)
h-BC2N (Chiral tubules)
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graphitic BC2N
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Body-centered BC2N
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cubic BC2N
H. Sun, Seung-Hoon Jhi, D. Roundy, M. L. Cohen and S. G. Louie, Phys. Rev. B64, 094108(2001)[Structural form]
Yi Zhang, H. Sun and C. Chen, Phys. Rev. Lett., Vol. 93, No. 19, 195504(2004)[Superhard]
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Z. Pan, H. Sun and C. Chen, Phys. Rev. B73, 214111(2006)[Structural identification][High density]
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heterodiamond BC2N
J. Sun, et. al., Phys. Rev. B73, 045108(2006)[CASTEP][Optical]
BC2N(Most likely phase)
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BC2N nanotube
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BC3
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BC3 honeycomb epitaxial sheets
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Hydrogen adsorption in bulk BC3
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BC5
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LiC6
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statge-2 C24K(Hydrogen adsorption)
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K(NH3)4C24
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B12
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B12 in Si
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Lithium intercalated alpha-Boron
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YbB12
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UB12
H. Yamagami and A. Hasegawa, Journal of the Physical Society of Japan, Vol. 60, No. 3, 987(1991)[RAPW][Itinerant-electron model][Fermi surface][Open orbit]
Muonium, Hydrogen in Si
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Transition-metal sulphides
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alpha-PbO
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beta-PbO2,BaPbO3
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Cubic BaPb1-xBixO3
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PbTiO3
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B. Meyer and D. Vanderbilt, Phys. Rev. B65, 104111(R)(2002)[Ferroelectric domain wall]
L. He and D. Vanderbilt, Phys. Rev. B68, 134103(2003)[VASP][Vacancy][Pinning][Domain wall]
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H. Mestric, et. al., Phys. Rev. B71, 134109(2005)[VASP][NFP-LMTO][Vacancy defect center][Newman superposition model]
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PbZrO3, PbTiO3 (Surface)
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Ferroelectric perovskites
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BiPbO2Cl
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Ge(High pressure)
A. Mujica, S. Radescu, A. Munoz and R. J. Needs, J. Phys.: Condens. Matter 13, 35(2001)[Phase]
Ge-Cmca
F. J. Ribeiro and M. L. Cohen, Phys. Rev. B62, 11388(2000)[Prediction][High-pressure]
GeS(Pressure)
H. C. Hsueh, M. C. Warren, H. Vass, G. J. Ackland, S. J. Clark and J. Crain, Phys. Rev. B53, 14806(1996)
Pb3GeTe4
E. Cockayne and K. M. Rabe, Phys. Rev. B56, 7947(1997)
Sr14-xCaxCu24O41
M. Arai and H. Tsunetsugu, Phys. Rev. B56, R4305(1997), by using the [LMTO] method.
YBa2Cu3O7
H. Kim and J. Ihm, Phys. Rev. B51, 3886(1995)
YBa2Cu3O7 and YSr2Cu3O7
H. Khosroabadi, B. Mossalla and M. Akhavan, Phys. Rev. B70, 134509(2004)[VASP][Structural][Mechanical][Chemical pressure]
Si(Amorphous-to-amorphous phase transition)
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Si, Ge
M. T. Yin and M. L. Cohen, Phys. Rev. B26, 3259(1982)
C, Si, Ge
A. Fukumoto, Phys. Rev. B42, 7462(1990)
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L. Boeri, J. Kortus and O. K. Andersen, Phys. Rev. Lett., Vol. 93, No. 23, 237002(2004)[3D][Superconductivity][Hole-doped], by using the FP-[LMTO] method.
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cd-Si, hd-Si, beta-tin Si, sh-Si, hcp-Si, fcc-Si, sc-Si, bcc-Si, B-8-Si, T-12-Si
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Si0.5Ge0.5(Cubic - beta-tin)
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orthorhombic-Si(High pressure)
S. P. Lewis and M. L. Cohen, Phys. Rev. B48, 16144(1993)
Si(Many structures)
R. J. Needs and A. Mujica, Phys. Rev. B51, 9652(1995)
SiO2(stishovite)
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SiO2(alpha-cristobalite)
D. C. Allan and M. P. Teter, Phys. Rev. Lett., Vol. 59, No. 10, 1136(1998)
SiO2(beta-cristobalite)
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SiO2(Many structures, High pressure)
Y. P. Li and W. Y. Ching, Phys. Rev. B31, 2172(1984), by using the OLCAO method.
Y.-N. Xu and W. Y. Ching, Phys. Rev. B44, 11048(1991), by using the OLCAO method.
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K. Kobayashi(NIRIM), K. Kokko, K. Terakura and Y. Matsui, CAMSE92, 121(1993)
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A. Di Pomponio and A. Continenza, Phys. Rev. B48, 12558(1993), by using the [FLAPW] method.
Shock-compressed SiO2
Y. Laudernet, J. Clerouin and S. Mazevet, Phys. Rev. B70, 165108(2004)[VASP-PAW][Electrical][Optical]
YSiO2N
L. Ouyang, et. al., Phys. Rev. B69, 094112(2004)[VASP]
Carbon dioxide(High pressure)
B. Holm, R. Ahuja, A. Belonoshko and B. Johansson, Phys. Rev. Lett., Vol. 85, No. 6, 1258(2000)[DACAPO]
S. A. Bonev, F. Gygi, T. Ogitsu and G. Galli, Phys. Rev. Lett., Vol. 91, No. 6, 065501(2003)[ABINIT][High pressure]
q-GeO2, r-GeO2, c-GeO2
D. M. Christie and J. R. Chelikowsky, Phys. Rev. B62, 14703(2000)[Structural][Polymorphs]
NiO
T. Sasaki, Phys. Rev. B54, R9581(1996)
MnO, FeO
Z. Fang, I. V. Solovyev, H. Sawada and K. Terakura, Phys. Rev. B59, 762(1999)[LDA+U]
MnO, MnS, NiO
T. Oguchi, K. Terakura and A. R. Williams, Phys. Rev. B28, 6443(1983), by using the KKR-[CPA] method.
MnO2
V. Eyert, R. Horny, K.-H. Höck and S. Horn, J. Phys.: Condens. Matter 12, 4923(2000)[ASW-ASA][Embedded Peierls instability]
YMnO3(Ferroelectromagnetic)
J. E. Medvedeva, V. I. Anisimov, M. A. Korotin, O. N. Mryasov and A. J. Freeman, J. Phys.: Condens. Matter
YMnO3
C. J. Fennie and K. M. Rabe, Phys. Rev. B72, 100103(R)(2005)[VASP][LSDA+U][Ferroelectric transition]
MnSi(Magnetic)(High pressure)
H. Yamada and K. Terao, Phys. Rev. B59, 9342(1999), by using the [LMTO-ASA] method.
Fe65Ni35(Invar alloy)
A. V. Ruban, et. al., Phys. Rev. B76, 014420(2007)[EMTO(KKR-ASA)-CPA][FCD][Magnetic state][Magnetic volume effect][Atomic order]
Mn2VAl[Heusler alloy]
R. Weht and W. E. Pickett, Phys. Rev. B60, 13006(1999)[Wien97][Ferrimagnetism][Half metal]
MnAl
A. Sakuma, Journal of the Physical Society of Japan, Vol. 63, No. 4, 1422(1994)[LMTO-ASA][MAE][Magnetic moment]
Cu2MnAl
A. Deb and Y. Sakurai, J. Phys.: Condens. Matter 12, 2997(2000)[Wien97]
MnSb, MnBi
J. Zheng and J. W. Davenport, Phys. Rev. B69, 144415(2004)[WIEN2k][SIESTA][Ferromagnetism][Stability][Half-metallic][Strained][Prediction]
NiMnSb
D. Orgassa, H. Fujiwara, T. C. Sohulthess and W. H. Butler, Phys. Rev. B60, 13237(1999)[Disorder][Half-metallic ferromagnet], by using the LKKR-[CPA] method.
B. Alling, S. Shallcross and I. A. Abrikosov, Phys. Rev. B73, 064418(2006)[KKR-ASA-CPA-EMTO-LSGF][Stoichimetric and nonstoichiometric defects][Magnetic][Half-metallic ferromagnet]
NiPS3
N. Kurita and K. Nakao, Journal of the Physical Society of Japan, Vol. 58, No. 1, 232(1989)[Magnetic layered semiconductor][LCAO]
bcc Mo-Ta
V. Blum and A. Zunger, Phys. Rev. B69, 020103(2004)[Complexity][Binary bcc ground state]
Cu-Pt alloy
S. Takizawa, Journal of the Physical Society of Japan, Vol. 65, No. 7, 2178(1996)[ASW][Prediction][New phase][Experimental support][Monte Carlo simulation][Alloy phase stability]
FePt, CoPt (Ordered alloy)
A. Sakuma, Journal of the Physical Society of Japan, Vol. 63, No. 8, 3053(1994)[LMTO-ASA][Magnetocrystalline anisotropy energy][Ordered alloy]
Fe3Pt, Fe3Pt/Fe
A. Sakuma, Journal of the Physical Society of Japan, Vol. 64, No. 11, 4317(1995)[LMTO-ASA][MAE][Magnetic][Tetragonally distorted][Hybrid structure]
Fe3-xMnSi[Heusler alloy]
P. Mohn and E. Supanetz, Philosophical Magazine B, Vol. 78, No. 5/6, 629(1998)[ASW]
Co2NbSn (Heusler alloy)
V. N. Antonov, et. al., Phys. Rev. B71, 174428(2005)[XMCD], by using the SPR-[LMTO]-ASA method.
Co2MnZ (Z = IIIb, IVb, Vb)
S. Ishida, S. Fujii, S. Kashiwagi and S. Asano, "Search for Half-Metallic Compounds in Co2MnZ (Z = IIIb, IVb, Vb Element)", Journal of the Physical Society of Japan, Vol. 64, No. 6, 2152(1995)[LMTO-ASA][Search for half-metallic compounds][Heusler alloy][Ferromagnet]
Co2MnSi(001) (Heusler alloy surface)
S. J. Hashemifar, P. Kratzer and M. Scheffler, Phys. Rev. Lett., Vol. 94, No. 9, 096402(2005)[WIEN2k][Half-metallic][Heusler alloy][Surface]
Fe2MnZ (Z = Al, Si, P)
S. Fujii, S. Ishida and S. Asano, Journal of the Physical Society of Japan, Vol. 64, No. 1, 185(1995)[LMTO-ASA][Half-metallic][Heusler]
Fe2VSi
S. Fujii, S. Ishida and S. Asano, Journal of the Physical Society of Japan, Vol. 73, No. 2, 459(2004)[LMTO-ASA][Antiferromagnetism][Atomic disorder][Heusler alloy]
X2Mn1-xVxVSi (X = Fe and Co)
S. Fujii, S. Ishida and S. Asano, Journal of the Physical Society of Japan, Vol. 63, No. 5, 1881(1994)[LMTO-ASA][Exchange constant][Magnetic][Curie temperature]
Fe3-xVxX(X = Si, Ga and Al)
A. Bansil, S. Kaprzyk, P. E. Mijnarends and J. Tobola, Phys. Rev. B60, 13396(1999)[Magentic], by using the KKR-[CPA] method.
PtMnSn, PtMnSb, PtMnTe, PdMnSb, NiMnSb(Heusler alloys)
I. Galanakis, S. Ostanin, M. Alouani, H. Dreysse and J. M. Wills, Phys. Rev. B61, 4093(2000)[Magnetic][X-ray], by using the FP-[LMTO] method.
Ni2MnSn(Heusler alloy)
A. Deb, N. Hiraoka, M. Itou, Y. Sakurai, M. Onodera and N. Sakai, Phys. Rev. B63, 205115(2001)[Experiment][Theory][FLAPW:Wien?][Compton scattering][Spin-dependent][Momentum density]
E. Sasioglu, L. M. Sandratskii and P. Bruno, Phys. Rev. B71, 214412(2005)[ASW-ASA][Pressure dependence][Curie temperature][Heusler alloy]
Ni2MnGa
A. T. Zayak, et. al., Phys. Rev. B68, 132402(2003)[VASP-PAW][Phonon softeing][Lattice instability][Shape-memory]
Ni2MnX(X = Ga, In, Sn, Sb)
E. Sasioglu, L. M. Sandratskii and P. Bruno, Phys. Rev. B70, 024427(2004)[ASW][Intersublattice exchange interaction][Curie temperature][Full Heusler alloy]
Heusler alloys
A. Ayuela, J. Enkovaara, K. Ullakko and R. M. Nieminen, J. Phys.: Condens. Matter 11, 2017(1999), by using the [FLAPW] method.
NbIrSn, NbIrSb(semi-Heusler)
M. Springborg, B. Sang and Mari-Louise Persson, J. Phys.: Condens. Matter 11, 6169(1999), by using the [LMTO]-ASA, [Wien97] method.
XTZ(X = Fe, Co, Ni; T = Ti, V, Zr, Nb, Mn; Z = Sn, Sb)(semi-Heusler)
J. Tobora and J. Pierre, Journal of Alloys and Compounds 296, 243(2000)[Phase diagram], by using the [KKR] method.
Half-Heusler compounds
P. Larson, S. D. Mahanti and M. G. Kanatzidis, Phys. Rev. B62, 12754(2000)[Stability], by using the [FLAPW] method.
Half-Heusler compounds(Fe1-xNixTiSb)
J. Tobola, L. Jodin, P. Pecheur, H. Scherrer, G. Venturini, B. Malaman and S. Kaprzyk, Phys. Rev. B64, 155103(2001)[Experiment][Theory][KKR-CPA][Composition-induced MSM][Crossover]
Half-Heusler compounds(FeVSb)
L. Jodin, et. al., Phys. Rev. B70, 184207(2004)[Experiment][Theory][Substitution][Defects][Half-Heusler][Electron transport measurement], by using the [ABINIT], KKR-[CPA] method.
Half-Heusler compounds(CuMnSb)
T. Jeong, R. Weht and W. E. Pickett, Phys. Rev. B71, 184103(2005)[FPLO][WIEN2k][Semimetallic antiferromagnetism][Half-Heusler]
ScCo2
K. Terao and H. Yamada, Journal of the Physical Society of Japan, Vol. 66, No. 4, 1063(1997)[LMTO-ASA][Magnetism][Metamagnetism][Cubic Laves phase][Itinerant electron model]
YCo2
S. Khmelevskyi, P. Mohn, J. Redinger and M. Weinert, Phys. Rev. Lett., Vol. 94, No. 14, 146403(2005)[FLAIR][Magnetism][Surface][Bulk paramagnetic][Intermetallic]
S. Tanaka and H. Harima, Journal of the Physical Society of Japan, Vol. 67, No. 8, 2594(1998)[Mass enhancement][Fermi surface]
Yu S. Dedkov, et. al., Phys. Rev. Lett., Vol. 99, No. 4, 047204(2007)[Experiment][Theory][FLAIR][LEED][Intrinsic magnetic surface][Paramagnetic][Bulk]
YCo5
L. Steinbeck, M. Richter and H. Eschrig, Phys. Rev. B63, 184431(2001)[LCAO][ASA][FPLO][LDA+U][Itinerant][Magnetocrystalline][Anisotropy]
GdCo5, GdFe12, CdFe12N, Gd2Fe17, Gd2Fe17N3
M. Yamaguchi and S. Asano, Journal of the Physical Society of Japan, Vol. 63, No. 3, 1071(1994)[FLAPW][Crystal field parameter]
DyCo2, HoCo2
S. Khmelevski and P. Mohn, Phys. Rev. B66, 220404(R)(2002)[ASW][FSM][Invar-like anomaly]
Co2(Cr1-xFex)Al
Y. Miura, K. Nagao and M. Shirai, Phys. Rev. B69, 144413(2004)[KKR][Disorder][Half-metallicity][Full-Heusler alloy]
TiCr2, ZrCr2, HfCr2 (Laves phase)
X. Chen, W. Wolf, R. Podloucky and P. Rogl, Phys. Rev. B71, 174101(2005)[VASP-PAW][Ground-state]
(Sc1-xTix)Fe2(Hexagonal Laves Phase (C14))
K. Terao, H. Yamada, E. Hoffmann and P. Entel, Journal of the Physical Society of Japan, Vol. 69, No. 5, 1430(2000)[LMTO-ASA][Magnetic], by using the [LMTO-ASA] method.
LiV2O4(Heavy Fermion)
V. I. Anisimov, M. A. Korotin, M. Zölfl, T. Pruschke, K. Le Hur and T. M. Rice, Phys. Rev. Lett., Vol. 83, No. 2, 364(1999), by using the [LMTO] method[LDA+U].
J. Matsuno, A. Fujimori and L. F. Mattheiss, Phys. Rev. B60, 1607(1999), by using the [LAPW] method.
D. J. Singh, P. Blaha, K. Schwarz and I. I. Mazin, Phys. Rev. B60, 16359(1999), by using the TB-[LMTO] method.
I. A. Nekrasov, et. al., Phys. Rev. B67, 085111(2003)[Orbital state][Magnetic], by using the [LMTO] method.
gamma-LiV2O5
R. Valenti, T. Saha-Dasgupta, J. V. Alvarez, K. Pozgajcic and C. Gros, Phys. Rev. Lett., Vol. 86, No. 23, 5381(2001)[Modeling][Microscopic], by using the [LMTO] method.
alpha'-NaV2O5
N. Katoh, T. Miyazaki and T. Ohno, Phys. Rev. B59, R12723(1999)
NaV2O5(Spin Peierls)
H. Wu and Qing-qi Zheng, Phys. Rev. B59, 15027(1999), by using the LCAO method[LSDA+U].
CaV2O5, MgV2O5, CaV3O7, CaV4O9(Magnetic)
M. A. Korotin, I. S. Elfimov, V. I. Anisimov, M. Troyer and D. I. Khomskii, Phys. Rev. Lett., Vol. 83, No. 7, 1387(1999)[LDA+U], by using the [LMTO(TBLMTO-47)] method.
CsV2O5
R. Valenti and T. Saha-Dasgupta, Phys. Rev. B65, 144445(2002)[Wien97][TB-LMTO-ASA47][Magnetic]
CaPd3O4
I. Hase and Y. Nishihara, Phys. Rev. B62, 13426(2000)[KANSAI-94][TSPACE][Excitonic insulator]
NaxCoO2
D. J. Singh, Phys. Rev. B68, 020503(R)(2003)[Quantum critical behavior][Possible triplet superconductivity][Electron-doped][Sheet]
J. Ni and G. Zhang, Phys. Rev. B69, 214503(2004)[PWSCF][Local][Distortion]
M. D. Johannes and D. J. Singh, Phys. Rev. B70, 014507(2004)[WIEN2k][Hydrated][Unhydrated]
K.-W. Lee, J. Kunes and W. E. Pickett, Phys. Rev. B70, 045104(2004)[WIEN2k][Charge disproportionation][Spin ordering]
P. Zhang, R. B. Capaz, M. L. Cohen and S. G. Louie, Phys. Rev. B71, 153102(2005)[SIESTA][Ordering]
M. D. Johannes, I. I. Mazin and D. J. Singh, Phys. Rev. B71, 205103(2005)[WIEN2k][Optical][Correlation]
K.-W. Lee and W. E. Pickett, Phys. Rev. B72, 115110(2005)[FPLO][WIEN2k][LDA+U][Coupling][Correlation effect]
Na0.3CoO2
H. Ishida, M. D. Johannes and A. Liebsch, Phys. Rev. Lett., Vol. 94, No. 19, 196401(2005)[DMFT][ARPES][Dynamical Coulomb correlation][Fermi surface], by using the [LAPW] method.
Na0.5CoO2
Z. Li, J. Yang, J. G. Hou and Q. Zhu, Phys. Rev. B71, 024502(2005)[VASP-PAW][DFT+U][Geometrical][Magnetic]
K.-W. Lee and W. E. Pickett, Phys. Rev. Lett., Vol. 96, No. 9, 096403(2006)[FPLO][LDA+U][Charge and spin ordering][Insulating][Effects of Correlation and symmetry]
NaCoO2
Y. Takahashi, Y. Gotoh and J. Akimoto, Journal of Solid State Chemistry 172, 22(2003)[Experiment][Theory][Wien97][Single-crystal growth]
Z. Li, J. Yang, J. G. Hou and Q. Zhu, Phys. Rev. B70, 144518(2004)[ABINIT][Lattice dynamics]
NaCo2O4
D. J. Singh, Phys. Rev. B61, 13397(2000), by using the [LAPW] method.
BaCoO3
V. Pardo, et. al., Phys. Rev. B70, 144422(2004)[WIEN2k][Magnetic][Orbital ordering]
LaCoO3
K. Knizek, P. Novak and Z. Jirak, Phys. Rev. B71, 054420(2005)[WIEN2k][LDA(GGA)+U][Spin state][Octahedral geometry]
pentlandites Co9S8, (Fe, Ni)9S8
H. R. Chauke, D. Nguyen-Manh, P. E. Ngoepe, D. G. Pettifor and S. G. Fries, Phys. Rev. B66, 155105(2002)[Stability], by using the TB-[LMTO]-ASA+CC method.
V5S8
M. Knecht, H. Ebert and W. Bensch, J. Phys.: Condens. Matter 10, 9455(1998), by using the TB-[LMTO] method.
VSe2
H. F. Brauer, H. I. Starnberg, L. J. Holleboom, V. N. Strocov and H. P. Hughes, Phys. Rev. B58, 10031(1998), by using the [LAPW] method.
VO2
R. M. Wentzcovitch, W. W. Schulz and P. B. Allen, Phys. Rev. Lett., Vol. 72, No. 21, 3389(1994)
CrO2
S. P. Lewis, P. B. Allen and T. Sasaki, Phys. Rev. B55, 10253(1997)
A. Toropova, G. Kotliar, S. Y. Savrasov and V. S. Oudovenko, Phys. Rev. B71, 172403(2005)[LSDA+U][Magnetic anisotropy], by using the [LMTO]-ASA method.
BiCrO3
N. A. Hill, P. Bättig and C. Daul, J. Phys. Chem. B, 106, 3383(2002)[ABINIT][WIEN97][Multiferroism]
ZrO2
J. K. Dewhurst and J. E. Lowther, Phys. Rev. B57, 741(1998)
ZrO2(cubic, tetragonal and monoclinic phases)
M. Sternik and K. Parlinski, J. Chem. Phys., Vol. 122, No. 6, 064707(2005)[VASP][Lattice vibration]
delta-Zr3Y4O12
A. Bogicevic, C. Wolverton, G. M. Crosbie and E. B. Stechel, Phys. Rev. B64, 014106(2001)[VASP][Defect ordering][Doped]
yttria-stabilized ZrO2(YSZ)
G. Stapper, M. Bernasconi, N. Nicoloso and M. Parrinello, Phys. Rev. B59, 797(1999)
Hafnia
J. Kang, E.-C. Lee and K. J. Chang, Phys. Rev. B68, 054106(2003)[Structural phase transformation][Pressure]
ZrO2, HfO2
J. E. Lowther, J. K. Dewhurst, J. M. Leger and J. Haines, Phys. Rev. B60, 14485(1999)[Stability]
J. E. Jaffe, R. A. Bachorz and M. Gutowski, Phys. Rev. B72, 144107(2005)[Low-temperature][Polymorphs]
ZrZn2
S. Santi, S. B. Dugdale and T. Jarlborg, Phys. Rev. Lett., Vol. 87, No. 24, 247004(2001)[Longitudinal spin fluctuation][Superconductivity][Ferromagnetic], by using the [LMTO] method.
E. Bruno, B. Ginatempo and J. B. Staunton, Phys. Rev. B65, 092503(2002)[Wien97][Geometrical enhancement][Quantum design][Magnetic instability]
D. J.Singh and I. I. Mazin, Phys. Rev. Lett., Vol. 88, No. 18, 187004(2002)[Competition][Spin fluctuation][Phonon][Superconductivity][FFLO], by using the [LAPW] method.
J. Kübler, Phys. Rev. B70, 064427(2004)[ASW][Spin fluctuation][Ferromagnetic]
ZrZn2(High pressure)
H. Morozumi, K. Terao and H. Yamada, J. Phys.: Condens. Matter 12, 5871(2000)[Susceptibility], by using the [LMTO-ASA] method.
Ni3Mo
J. S. Pan, X. Y. Huang and Y. D. Fan, Journal of the Physical Society of Japan, Vol. 65, No. 9, 2761(1996)[LMTO][Cohesive property][Metastable phase]
Ni3AlB
I. Hase, Phys. Rev. B70, 033105(2004)[KANSAI-94][TSPACE][Bridge][Superconductivity][Ferromagnetism]
ZnCNi3
M. D. Johannes and W. E. Pickett, Phys. Rev. B70, 060507(R)(2004)[WIEN2k][APW+lo]
MgCNi3
D. J. Singh and I. I. Mazin, Phys. Rev. B64, 140507(R)(2001)[Superconductivity], by using the [LAPW] method.
H. Rosner, R. Weht, M. D. Johannes, W. E. Pickett and E. Tosatti, Phys. Rev. Lett., Vol. 88, No. 2, 27001(2002)[Wien97][Superconductivity][Ferromagnetism]
A. Wälte, et. al., Phys. Rev. B70, 174503(2004)[Experiment][Theory][FPLO][Strong electron-phonon coupling]
MgCNi3(Surface)
I. G. Kim, J. I. Lee and A. J. Freeman, Phys. Rev. B66, 174512(2002)[Surface][Superconductor], by using the [FLAPW] method.
MgH2
P. Vajeeston, et. al., Phys. Rev. B73, 224102(2006)[Experiment][Theory][VASP-PAW][Structural stability][Pressure-induced phase transition]
MgB2
J. M. An and W. E. Pickett, Phys. Rev. Lett., Vol. 86, No. 19, 4366(2001)[Superconductivity][Covalent bond], by using the [LAPW] method.
J. Kortus, I. I. Mazin, K. D. Belashchencko, V. P. Antropov and L. L. Boyer, Phys. Rev. Lett., Vol. 86, No. 20, 4656(2001)[Wien97][TB-LMTO-ASA47][Superconductivity]
I. Loa and K. Syassen, Solid State Communications 118, 279(2001)[Wien97][Elastic][High pressure][Superconductor]
T. Yildirim, O. Gülseren, J. W. Lynn, C. M. Brown, T. J. Udovic, Q. Huang, N. Rogado, K. A. Regan, M. A. Hayward, J. S. Slusky, T. He, M. K. Haas, P. Khalifah, K. Inumaru and R. J. Cava, Phys. Rev. Lett., Vol. 87, No. 3, 037001(2001)[Experiment][Theory][PWPP][Neutron scattering][Giant anharmonicity][Nonlinear electron-phonon coupling]
K. Kobayashi and K. Yamamoto, Journal of the Physical Society of Japan, Vol. 70, No. 7, 1861(2001)[Uniaxial compression][High pressure][Phonon frequency]
Y. Kong, O. V. Doglov, O. Jepsen and O. K. Andersen, Phys. Rev. B64, 020501(R)(2001)[Electron-phonon interaction][Superconducting], by using the FP-[LMTO] method.
N. I. Medvedeva, A. L. Ivanovskii, J. E. Medvedeva and A. J. Freeman, Phys. Rev. B64, 020502(R)(2001)[Superconducting][Binary][Ternary], by using the F[LMTO] method.
A. K. M. A. Islam, F. N. Islam and S. Kabir, J. Phys.: Condens. Matter 13, L641(2001)[CRYSTAL98][Mechanical][Supercondoctor][Pressure]
I. Hase and K. Yamaji, Journal of the Physical Society of Japan, Vol. 70, No. 8, 2376(2001)[KANSAI-94][Nesting][Anomalous band effect]
A. Y. Liu, I. I. Mazin and J. Kortus, Phys. Rev. Lett., Vol. 87, No. 087005(2001)[Beyond Eliashberg superconductivity][Anhamonicity][Two-phonon scattering][Multiple gaps][Linear-response]
K. D. Belashchenko, M. van Schilfgaarde and V. P. Antropov, Phys. Rev. B64, 092503(2001)[Coexistence][Bonding][Intercalation superconductor], by using the TB-LMTO-ASA, FP-[LMTO] method.
M. J. Mehl, D. A. Papaconstantopoulos and D. J. Singh, Phys. Rev. B64, 140509(R)(2001)[Substitution][Superconducting], by using the [LAPW] method.
D. A. Papaconstantopoulos and M. J. Mehl, Phys. Rev. B64, 172510(2001)[Precise tight-binding description]
V. P. Zhukov, V. M. Silkin, E. V. Chulkov and P. M. Echenique, Phys. Rev. B64, 180507(R)(2001) [PWPP][TB-LMTO][Dielectric function][Collective excitation]
W. H. Xie and D. S. Xue, J. Phys.: Condens. Matter 13, 11679(2001)[Pressure][Substitution], by using the FP-[LMTO] method.
F. N. Islam, A. K. M. A. Islam and M. N. Islam, J. Phys.: Condens. Matter 13, 11661(2001)[CRYSTAL98][EFG][Pressure]
X. Wan, J. Dong, H. Weng and D. Y. Xing, Phys. Rev. B65, 012502(2002)[Wien97][Different lattice constant]
W. Ku, W. E. Pickett, R. T. Scalettar and A. G. Eguiluz, Phys. Rev. Lett., Vol. 88, No. 5, 057001(2002)[TDDFT][ALDA][Collective charge excitation]
K. Kobayashi and K. Yamamoto, Journal of the Physical Society of Japan, Vol. 71, No. 2, 397(2002)[High pressure][a,b-axis]
F. Z. Kurmaev, et. al., Phys. Rev. B65, 134509(2002)[Experiment][Theory][Wien97][X-ray emission]
I. I. Mazin and J. Kortus, Phys. Rev. B65, 180510(R)(2002)[Wien97][Interpretation of dHvA]
H. J. Choi, D. Roundy, H. Sun, M. L. Cohen and S. G. Louie, NATURE, Vol. 418, 15 August, 758(2002)
K. Kunc, I. Loa, K. Syassen, R. K. Kremer and K. Ahn, J. Phys.: Condens. Matter 13, 9945(2002)[Pressure][Phonon][Raman spectroscopy][Optical reflectance]
I. I. Mazin, et. al., Phys. Rev. Lett., Vol. 89, No. 10, 107002(2002)[LMTO][Superconductivity][Clean or dirty?]
Y. Yan and M. M. Al-Jassim, Phys. Rev. B66, 052502(2002)[VASP][Energetics][Stacking faults]
K. Kokko, V. Kulmala and J. A. Leiro, Phys. Rev. B66, 165114(2002)[Polarized x-ray emission][Absorption spectra], by using the TB-[LMTO]-ASA method.
T. Yildirim and O. Gülseren, Journal of Physics and Chemistry of Solid, 63, 2201(2002)[Simple theory][Superconductivity][Mass and pressure]
N. Jiang, et. al., Phys. Rev. B66, 172502(2002)[Wien2K][Anisotropic exciton][Orientation-dependent][EELS]
A. Shukla, et. al., Phys. Rev. Lett., Vol. 90, No. 9, 095506(2003)[Experiment][Theory][Phonon][Lifetime]
J. M. Osorio-Guillen, S. I. Simak, Y. Wang, B. Johansson and R. Ahuja, Solid State Communications 123, 257(2002)[ELF][Bonding][Elastic][Superconducting], by using the FP-[LMTO] method.
R. F. Klie, et. al., Phy. Rev. B67, 144508(2003)[Experiment][Theory][Wien2K][Hole-state anisotropy][EELS]
G. Profeta, A. Continenza, A. Floris and S. Massidda, Phys. Rev. B67, 174510(2003)[FLAPW][Cu doping effect]
Y. Yan and M. M. Al-Jassim, Phys. Rev. B67, 212503(2003)[VASP][Solubility][Diffusion][Precipitation][Impurity]
K. Kokko, V. Kulmala, J. A. Keiro and W. Hergert, Phys. Rev. B68, 052503(2003)[Resonant inelastic X-ray scattering], by using the TB-[LMTO] method.
S. C. Erwin and I. I. Mazin, Phys. Rev. B68, 132505(2003)[PAW][One-band][Superconductivity]
M. Lazzeri, M. Calandra and F. Mauri, Phys. Rev. B68, 220509(R)(2003)[Anharmonic phonon frequency shift]
L. Wu, et. al., Phys. REv. B69, 064501(2004)[Experiment][Theory][Wien2K][Accurate diffraction measurement]
C. Moon, Y. Kim and K. J. Chang, Phys. Rev. 70, 104522(2004)[Dielectric-screening][Coulomb pseudopotential]
P. Modak, et. al., Phys. Rev. B70, 184506(2004)[WIEN2k][High pressure anomaly][Normal state]
L. Boeri, E. Cappelluti and L. Pietronero, Phys. Rev. B71, 012501(2005)[Small Fermi energy][Zero-point fluctuation][Nonadiabaticity]
B. K. Godwal, P. Modak, A. K. Verma, D. M. Gaitonde and R. S. Rao, High Pressure Research, Vol. 24, No. 4, 525(2004)[WIEN2k][PWSCF][Interpretation][High pressure experiment][Challenge]
H. Guo, et. al., Solid State Communications 134, 787(2005)[Structural][Thermodynamic]
A. B. Garg, et. al., Solid State Communications 135, 285(2005)[Experiment][Theory][WIEN2k][Possibility][Phonon mediated transport anomaly][Compression]
G. Bester and M. Fähnle, Phys. Rev. B72, 094102(2005)[Mixed basis][Interlayer contraction][Replacement][Covalent bond energy]
D. Kasinathan, K.-W. Lee and W. E. Pickett, Physica C 424, 116(2005)[WIEN2k][FPLO-CPA][Heavy carbon doping]
H. J. Choi, M. L. Cohen and S. G. Louie, Phys. Rev. B73, 104520(2006)[Anisotropic Eliashberg theory][Two-band model][Superconducting]
F. Bernardini and S. Massidda, Phys. Rev. B74, 014513(2006)[VASP-PAW][Anomalous effect][Codoping]
E. Cappelluti and L. Pietronero, Journal of Physics and Chemistry of Solids 67, 1941(2006)[Electron-phonon][Breakdown][Adiabatic principle][Fulleride]
P. P. Singh, Phys. Rev. Lett., Vol. 97, No. 24, 247002(2006)[FP-LMTO][PWSCF][E2g][Other modes][Effect of pressure][Electron-phonon interaction]
M. d'Astuto, et. al., Phys. Rev. B75, 174508(2007)[Experiment][Theory][PWSCF][Weak anharmonic][Comparative inelastic x-ray scattering][Raman]
MgB2 Nanotube
S. Saito, S. G. Louie and M. L. Cohen, Journal of the Physical Society of Japan, Vol. 76, No. 4, 043707(2007)[Energetics][Nanotube]
MgB phases
K. Kobayashi, M. Arai and K. Yamamoto, Journal of the Physical Society of Japan, Vol. 72, No. 11, 2886(2003)[Varius compression condition]
Mg1-xAlxB2
K. D. Belashchenko, V. P. Antropov and S. N. Rashkeev, Phys. Rev. B64, 132506(2001)[Anisotropy][Nuclear spin lattice relaxation], by using the [LMTO] method.
O. de la Pena, A. Aguayo and R. de Coss, Phys. Rev. B66, 012511(2002)[Wien97][VCA][Doping][Structural]
S. V. Barabash and D. Stroud, Phys. Rev. B66, 012509(2002)[VASP][Structural][Superconducting transition]
MgB2, AlB2
K.-P. Bohnen, R. Heid and B. Renker, Phys. Rev. Lett., Vol. 86, No. 25, 5771(2001)[Mixed-basis][Phonon][Electron-phonon coupling][Superconductor]
MgB2, AlB2(Pressure)
I. Loa, K. Kunc, K. Syassen and P. Bouvier, Phys. Rev. B66, 134101(2002)[Experiment][Theory][VASP][ABINIT][Lattice dynamics][Phonon][Pressure]
MgB2, AlB2, Heavily hole-doped graphite
L. Boeri, G. B. Bachelet, E. Cappelluti and L. Pietronero, Phys. Rev. B65, 214501(2002)[ABINIT][Small Fermi energy][Phonon anharmonicity]
MgB2-xBex
J. S. Ahn, E. S. Choi, W. Kang, D. J. Singh, M. Han and E. J. Choi, Phys. Rev. B65, 214534(2002)[Experiment][Theory][VCA][Thermoelectric power], by using the [LAPW] method.
MgB2, TiB2
V. Milman and M. C. Warren, J. Phys.: Condens. Matter 13, 5585(2001)[CASTEP][Elastic]
MgB2C2
E. Spano, M. Bernasconi and E. Kopnin, Phys. Rev. B72, 014530(2005)[PWSCF][PHONONS][Electron-phonon interaction][Hole-doped]
MgB2, MgB2C2, LiBC, MgB4
E. Ravindran, P. Vajeeston, R. Vidya, A. Kjekshus and H. Fjellvag, Phys. Rev. B64, 224509(2001)[Wien97][TB-LMTO-ASA47][FP-LMTO][Superconducting]
alkaline-earth borides (MeB2; Me = Mg, Al, Zr, Nb and Ta)
P. de la Mora, M. Castro and G. Tavizon, Journal of Solid State Chemistry 169, 168(2002)[Wien97][Normal-state conductivity]
AlB2-type diborides
T. Oguchi, Journal of the Physical Society of Japan, Vol. 71, No. 6, 1495(2002)[Cohesion][Heat of formation], by using the [FLAPW] method.
AlB2-like diborides of s, p and d metals
I. R. Shein and A. L. Ivanovskii, J. Phys.: Condens. Matter 20, 415218(2008)[WIEN2k][Elastic][Mono- and polycrystalline][Hexagonal]
Lithium monoboride(alpha-LiB, c-LiB, beta-LiB)
H. Rosner and W. E. Pickett, Phys. Rev. B67, 054104(2003)[FP-nonorthogonal-LO][Stoichiometric]
Lithium monoboride
A. N. Kolmogorov and S. Curtarolo, Phys. Rev. B73, 180501(R)(2006)[VASP-PAW][WIEN2k][Prediction][Different crystal structure phases]
LiBC
H. Rosner, A. Kitaigorodsky and W. E. Pickett, Phys. Rev. Lett., Vol. 88, No. 12, 127001(2002)[FP-LO][TB-LMTO-ASA47][Prediction][Superconductivity][Hole-doped]
A. M. Fogg, P. R. Chalker, J. B. Claridge, G. R. Darling and M. J. Rosseinsky, Phys. Rev. B67, 245106(2003)[Experiment][Theroy][PWPP][Wien][Vibrational][Low-temperature][Chemical behavior][Layered][Isoelectronic]
J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl and B. Johansson, Phys. Rev. B68, 020504(R)(2003)[Superconductivity][Hole-doped]
K. Lee and W. E. Pickett, Phys. Rev. B68, 085308(2003)[ABINIT][Born effective charge][Infrared response]
A. M. Fogg, et. al., J. AM. CHEM. SOC., 128, 10043(2006)[Experiment][Theory][CASTEP][VASP][Chemical control][Layered][Absence of superconductivity]
Z. Liu, X. Chen and Y. Wang, Physica B 381, 139(2006)[Elastic][Debye temperature][Anisotropy], by using the FP-[LMTO] method.
A. Lazicki, et. al., Phys. Rev. B75, 054507(2007)[Experiment][Theory][WIEN2k][Search for superconductivity][High pressure][Diamond anvil cell]
LiBC, NaBC
S. Lebegue, B. Arnaud, P. Rabiller, M. Alouani and W. Pickett, Europhys. Lett., 68, No. 6, 846(2004)[PAW][GW][Quasiparticle][Possible superconductor]
LiBC, MgBC, NaBC, LiB2, LiC2
K. Kobayashi and M. Arai, Journal of the Physical Society of Japan, Vol. 72, No. 2, 217(2003)[PWPP][Wien2K][Lattice anomaly][Anisotropic compression]
LiBC, MgC2
K. Kobayashi and M. Arai, Physica C 388 - 389, 201(2003)[PWPP][Wien97][High pressure][Lattice anomaly]
LixBC, NaxBC, Cx
P. P. Singh, Solid State Communications 124, 25(2002)[Hole-doped][High-temperature superconductor][Prediction], by using the [ABINIT], KKR-ASA-[CPA] method.
Mg1-xNaxB2, Mg1-xAlxB2
S. Suzuki, S. Higai and K. Nakao, Journal of the Physical Society of Japan, Vol. 70, No. 5, 1206(2001)[Mixed-basis][LCAO][2D][sigma-Hole][Layer][Superconductor]
MgB2, CaB2, MgB6, CaB6
S. V. Okatov, A. L. Ivanovskii, Yu. E. Medvedeva and N. I. Medvedeva, phys. stat. sol. (b) 225, No. 1, R3(2001)[Superconducting], by using the FP-[LMTO] method.
MgB2, BeB2
G. Profeta, A. Continenza, F. Bernardini and S. Massidda, Phys. Rev. B65, 054502(2002)[Superconducting], by using the [FLAPW] method.
MgB2, BeB2, NbB2
A. K. M. A. Islam, et al., Solid State Communications 139, 315(2006)[CRYSTAL][Elastic][Superconducting]
MgB2, BeB2, NaB2, AlB2
P. P. Singh, Phys. Rev. Lett., Vol. 87, No. 8, 087004(2001)[ABINIT][FP-LMTO][p-electron][Hole][Superconducting]
MgB2, BeB2, Be2B
I. R. Shein and A. L. Ivanovskii, phys. stat. sol. (b) 227, No. 2, R1(2001)[Supercondcutivity], by using the FP-[LMTO] method.
AlBeB, MgBeB, NaBeB
I. R. Shein and A. L. Ivanovskii, Inorganic Materials, Vol. 39, No. 7, 694(2003)[Fluorite-like], by using the FP-[LMTO] method.
Boron-based layered superconductors
J. M. An, S. Y. Savrasov, H. Rosner and W. E. Pickett, Phys. Rev. B66, 220502(R)(2002)[Extreme electron-phonon coupling][Layered superconductor], by using the FP-[LMTO] method.
s-, p- and d-metal diborides
N. I. Medvedeva, A. L. Ivanovskii, J. E. Medvedeva, A. J. Freeman and D. L. Novikov, Phys. Rev. B65, 052501(2002)[Electric field gradient][Pressure], by using the FP-[LMTO] method.
MgB2, CaSi2
G. Satta, G. Profeta, F. Bernardini, A. Continenza and S. Massidda, Phys. Rev. B64, 104507(2001)[Structural][Superconducting], by using the [FLAPW] method.
Mg1-xTaxB2
P. J. T. Joseph and P. P. Singh, Solid State Communications 121, 467(2002)[Disorder alloy], by using the KKR-ASA-[CPA] method.
MgB2, TaB2
S. Elgazzar, P. M. Oppeneer, S.-L. Drechsler, R. Hayn and H. Rosner, Solid State Communications 121, 99(2002)[ASW][dHvA data][Plasma frequency]
Mg(B1-xCx)2
P. P. Singh, Solid State Communications 127, 271(2003)[px(y) bands], by using the KKR-ASA-[CPA] method.
AlB2, TiB2
K. Lie, R. Hoier and B. Brydson, Phys. Rev. B61, 1786(2000)[Wien97][EELS][Near-edge spectra]
NbB2
P. P. Singh, Solid State Communications 125, 323(2003)[ABINIT][Electron-phonon interaction]
TaB2
H. Rosner, W. E. Pickett, S.-L. Drechsler, A. Handstein, G. Behr, G. Fuchs, K. Nenkov, K.-H. Müller and H. Eschrig, Phys. Rev. B64, 144516(2001)[FPLO][Weak electron-phonon coupling]
ReB2
Y. Liang and B. Zhang, Phys. Rev. B76, 132101(2007)[BSTATE][Mechanical][Superhard]
WB2 surface
De Yu Wang, X. Li and Y. Xu Wang, Journal of the Physical Society of Japan, Vol. 81, No. 4, 044712(2012)[VASP-PAW][Hexagonal][Surface]
ReB2, WB2
X. Hao, et. al., Phys. Rev. B74, 224112(2006)[CASTEP][Low-compressibility][Hard material][Prediction]
OsB2
M. Hebbache, L. Stuparevic and D. Zivkovic, Solid State Communications 139, 227(2006)[WIEN2k][FHI98MD][New superhard material]
Z. Y. Chen, et. al., Phys. Rev. B74, 012102(2006)[WIEN2k][Structural][Hard metallic material]
OsB2, RuB2
S. Chiodo, et. al., Chemical Physics Letters 425, 311(2006)[VASP-PAW][Ultra-incompressible][Hard material]
ReB2, OsB2
A. Simunek, Phys. Rev. B80, 060103(R)(2009)[Anisotropy of hardness]
MnB2
S. Khmelevskyi and P. Mohn, Solid State Communications 113, 509(2000)[Magnetic][Ordering][ASW]
CrB2
S. H. Liu, L. Kopp, W. B. England and H. W. Myron, Phys Rev. B11, 3463(1975), by using the [KKR] method.
ZrB2
H. Ihara, M. Hirabayashi and H. Nakagawa, Phys. Rev. B16, 726(1977), by using the [APW] method.
D. L. Johnson, B. N. Harmon and S. Liu, J. Chem. Phys. 73(4), 1898(1980), by using the [KKR] method.
ZrB2, TaB2
P. P. Singh, Phys. Rev. B69, 094519(2004)[Electron-phonon interaction], by using the FP-[LMTO] method.
AlB2-type transition-metal diborides
P. Vajeeston, P. Ravindran, C. Ravi and R. Asokamani, Phys. Rev. B63, 045115(2001)[Binding], by using the TB-[LMTO]-ASA method.
Transition-metal diborides
P. P. Singh, Phy. Rev. B67, 132511(2003)[ABINIT][FP-LMTO][Acoustic-mode-driven][Electron-phonon coupling]
MgB2(0001)
In G. Kim, J. I. Lee, B. I. Min and A. J. Freeman, Phys. Rev. B64, 020508(R)(2001)[Surface][Superconducting][Thin film], by using the [FLAPW] method.
V. M. Silkin, E. V. Chulkov and P. M. Echenique, Phys. Rev. B64, 172512(2001)[Surface][Image-potential]
Z. Li, J. Yang, J. G. Hou and Q. Zhu, Phys. Rev. B65, 100507(R)(2002)[Surface]
MgB2(Surface)
G. Profeta, A. Continenza, F. Bernardini and S. Massidda, Phys. Rev. B66, 184517(2002)[PWSCF][FLAPW][Dynamical][Surface][Superconducting]
TaB2(0001), HfB2(0001)(Surface)
K. Yamamoto, K. Kobayashi, H. Kawanowa and R. Souda, Phys. Rev. B60, 15617(1999)
NbB2(0001), ZrB2(0001)(Surface)
S. Suehara, T. Aizawa, and T. Sasaki, Phys. Rev. B81, 085423(2010)[Quantum-ESPRESSO][Graphenelike surface][Stractural phase][Phonon]
3d transition-metal dihydrides
K. Miwa and A. Fukumoto, Phys. Rev. B65, 155114(2002)
Metal hydrides
H. Smithson, C. A. Marianetti, D. Morgan, A. Van der Ven, A. Predith and G. Ceder, Phys. Rev. B66, 144107(2002)[VASP][Stability]
4d transition-metal nitrides
R. de Paiva, R. A. Nogueira and J. L. A. Alves, Phys. Rev. B75, 085105(2007)[WIEN2k]
CrN(Magnetic)
A. Filippetti, W. E. Pickett and B. M. Klein, Phys. Rev. B59, 7043(1999)
A. Filippetti and N. A. Hill, Phys. Rev. Lett., Vol. 85, No. 24, 5166(2000)[PWPP][Magnetic stress][Driving force][Distortion]
MnN, CrN, VN
M. S. Miao and W. R. L. Lambrecht, Phys. Rev. B71, 214405(2005)[Magnetic][Volume expansion], by using the FP-[LMTO] method.
Ta2O5
A. Fukumoto and K. Miwa, Phys. Rev. B55, 11155(1997)
HgI2
R. Ahuja, O. Eriksson, B. Johansson, S. Auluck and J. M. Wills, Phys. Rev. B54, 10419(1996), by using the FP-[LMTO] method.
TaN (Multiphase)
C. Stampfl and A. J. Freeman, Phys. Rev. B71, 024111(2005)[Stable][Metastable], by using the [FLAPW] method.
TaN (Multiphase)
C. Stampfl and A. J. Freeman, Phys. Rev. B71, 024111(2005)[Stable][Metastable], by using the [FLAPW] method.
PtN
B. R. Sahu and L. Kleinman, Phys. Rev. B71, 041101(R)(2005)[WIEN2k][Zinc-blende][Metallic][Fully relativistic]
GdN
C. Duan, et. al., Phys. Rev. Lett., Vol. 94, No. 23, 237201(2005)[FLAPW][LDA+U][Strain induced][Half-metal to semiconductor transition]
ScAs, ScN, GdN
W. R. L. Lambrecht, Phys. Rev. B62, 13538(2000)[LMTO-ASA][GW][Optical][Semimetal][Indirect band gap]
MoC, MoN
G. L. W. Hart and B. M. Klein, Phys. Rev. B61, 3151(2000)[Wien97][Phonon][Elastic instability]
ScN
N. Takeuchi, Phys. Rev. B65, 045204(2002)[Wien97][Stability]
GaN, ScN
M. Geshi, et. al., Phys. Rev. B76, 054433(2007)[WIEN2k][PWSCF][Synthetic ferromagnetic]
NbN
S. Ogut and K. M. Rabe, Phys. Rev. B52, R8585(1995)
NbN(NbO phase)
E. C. Ethridge, S. C. Erwin and W. E. Pickett, Phys. Rev. B52, R8589(1995)[Metastability][Ordered vacancy], by using the LCAO method.
ScN(001)(Surface)
C. Stampfl, R. Asahi and A. J. Freeman, Phys. Rev. B65, 161204(R)(2002)[SX-LDA][Surface][Refractory], by using the [FLAPW] method.
ZrN allotropes
L. Yin and R. Saito, Journal of the Physical Society of Japan, Vol. 80, No. 11, 114707(2011)[VASP-PAW]
Nb3Sn
B. Sadigh and V. Ozolins, Phys. Rev. B57, 2793(1998)
2H-TaS2, 2H-NbSe2, 2H-LiNbO2, 3R-PdCoO2, 1T-beta-ZrNCl, SrPdP
C. Felser, K. Thieme and R. Seshadri, J. Matter. Chem, 9, 451(1999), by using the TB-[LMTO]-ASA method.
Mn1/4TaS2
S. Tomishima, N. Suzuki, K. Motizuki and H. Harima, Journal of the Physical Society of Japan, Vol. 59, No. 6, 1913(1990)[LAPW][Non-magnetic][Ferromagnetic][Intercalation]
ZrNCl, HfNCl(Superconductivity)(Doped compounds)
C. Felser and R. Seshadri, J. Matter. Chem, 9, 459(1999), by using the TB-[LMTO]-ASA method.
beta-ZrNCl, beta-HfNCl
I. Hase and Y. Nishihara, Phys. Rev. B60, 1573(1999)[KANSAI-94]
CaTaN2, CaNbN2(Superconducting)
J. M. Oliva, R. Weht, P. Ordejon and E. Canadell, Phys. Rev. B62, 1512(2000)[Wien97][Layered][Ternary]
RuSr2GdCu2O8(Superconductivity)
W. E. Pickett, R. Weht and A. B. Shick, Phys. Rev. Lett., Vol. 83, No. 18, 3713(1999)[WIEN97][Ferromagnetic]
NiSnTi, NiSnZr, NiSnHf
S. Ogut and K. M. Rabe, Phys. Rev. B51, 10443(1995)
Sn2P2Se6
R. Caracas and X. Gonze, Phys. Rev. B66, 104106(2002)[ABINIT][Ferroelectric]
Hf2Fe(Electric field gradient)
M. V. Lalic, Z. S. Popovic and F. R. Vukajlovic, J. Phys.: Condens. Matter 11, 2513(1999), by using the FP-[LMTO] method.
Hf2Ni
V. Koteski, N. Ivanovic, B. Cekic and Z. Milosevic, Journal of the Physical Society of Japan, Vol. 73, No. 8, 2158(2004)[WIEN97][Electric field gradient]
HfAl3 compound
C. Colinet and A. Pasturel, Phys. Rev. B64, 205102(2001)[VASP][Phase stability]
WO3
F. Detraux, Ph. Ghosez and X. Gonze, Phys. Rev. B56, 983(1997)
G. A. de Wijs, P. K. de Boer, R. A. de Groot and G. Kresse, Phys. Rev. B59, 2684(1999)[VASP]
Si, W
C. T. Chan, D. Vanderbilt and S. G. Louie, Phys. Rev. B33, 2455(1986), by using the LCAO method.
WS2
K. Albe and A. Klein, Phys. Rev. B66, 073413(2002)[CASTEP][Single-crystal][Single-layer]
A. Klein, S. Tiefenbacher, V. Eyert, C. Pettenkofer and W. Jaegermann, Phys. Rev. B64, 205416(2001)[Experiment][Theory][ASW-ASA][LEED][Photoemission][Single-layer][Interlayer][van der Waals]
G. Seifert, H. Terrones, M. Terrones, G. Jungnickel and T. Frauenheim, Solid State Communications 114, 245(2000)[DFTB][Nanotube]
YSi2(0001)(Surface)
L. Magand, A. Pasturel, G. Kresse and J. Hafner, Phys. Rev. B58, 10857(1998), by using the VASP method.
Y
Y. Wang and M. Y. Chou, Phys. Rev. B44, 10339(1991)
Y2C3
I. R. Shein and A. L. Ivanovskii, Solid State Communications 131, 223(2004)[Superconducting], by using the FP-[LMTO] method.
D. J. Singh and I. I. Mazin, Phys. Rev. B70, 052504(2004)[Electron-phonon coupling][Superconductor], by using the [LAPW] method.
Yttrium oxysulfide(Y2O2S)
M. Mikami and A. Oshiyama, Phys. Rev. B57, 8939(1998)
M. Mikami and A. Oshiyama, Phys. Rev. B60, 1707(1999)
YH3
P. J. Kelly, J. P. Dekker and R. Stumpf, Phys. Rev. Lett., Vol. 78, No. 7, 1315(1997)
YHx
Y. Wang and M. Y. Chou, Phys. Rev. B49, 13357(1994)
YVO3, LaVO3
H. Sawada, N. Hamada, K. Terakura and T. Asada, Phys. Rev. B53, 12742(1996), by using the [FLAPW] method.
YVO3, YTiO3
H. Sawada and K. Terakura, Phys. Rev. B58, 6831(1998)
MgVO3
I. Chaplygin, R. Hayn and K. Koepernik, Phys. Rev. B60, R12557(1999)[FPLO][Spin-1/2 chain]
Hg
N. Gaston, et. al., Phys. Rev. B74, 094102(2006)[CRYSTAL][Electronic correlation]
Hg(Liquid)
G. Kresse and J. Hafner, Phys. Rev. B55, 7539(1997)
S. K. Bose, J. Phys.: Condens. Matter 11, 4597(1999)[MC], by using the TB-[LMTO] method.
Na(liquid)
S. R. Bickham, O. Pfaffenzeller, L. A. Collins, J. D. Kress and D. Hohl, Phys. Rev. B58, R11813(1998)
Na(Dense liquid, High pressure)
J. Raty, E. Schwegler and S. A. Bonev, "Electronic and structural transitions in dense liquid sodium", NATURE, Vol. 449, 27 September, 448(2007)[Quantum-ESPRESSO][ABINIT][Structural]
Rb(Liquid)
F. Shimojo and Y. Zempo, Phys. Rev. B52, 9320(1995)
F. Shimojo, K. Hoshino and Y. Zempo, Journal of the Physical Society of Japan, Vol. 67, No. 10, 3471(1998)[Effects of semicore electrons][Liquid metal][Electronic s-d transition]
Rb(High pressure, High temperature)
P. Söderlind and M. Ross, J. Phys.: Condens. Matter 12, 921(2000)[High pressure][High temperature], by using the FP-[LMTO] method.
Rb-Te(Liquid)
F. Shimojo, K. Hoshino and Y. Zempo, Phys. Rev. B59, 3514(1999)
Na-Pb(Liquid)
Y. Senda, F. Shimojo and K. Hoshino, J. Phys.: Condens. Matter 11, 2199(1999)
Ag-Se(Liquid)
F. Kirchhoff, J. M. Holender and M. J. Gillan, Phys. Rev. B54, 190(1996)
Mg(Cluster)
V. Kumar and R. Car, Phys. Rev. B44, 8243(1991)
Mg3Bi2(Liquid)
G. A. de Wijs, G. Pastore, A. Selloni and W. van der Lugt, J. Phys.: Condens. Matter 8, 1879(1996)
Bi2Te3, BaBiTe3
P. Larson, S. D. Mahanti and M. G. Kanatzidis, Phys. Rev. B61, 8162(2000)[Transport], by using the [FLAPW] method.
Sr8Ga16Ge30(Clathrate)
N. P. Blake, L. Mollnitz, G. Kresse and H. Metiu, J. Chem. Phys., Vol. 111, No. 7, 3133(1999)[VASP][Thermoelectric]
Ge46, K8Ge46(Clathrate)
J. Zhao, A. Buldum, J. P. Lu and C. Y. Fong, Phys. Rev. B60, 14177(1999)[CASTEP]
Sn-based clathrates
L. Mollnitz, N. P. Blake and H. Metiu, J. Chem. Phys., Vol. 117, No. 3, 1302(2002)[VASP][Morphology][Transport][Seebeck coefficient]
Mg2NiH4
U. Häussermann, H. Blomqvist and D. Noreus, Inorg. Chem., 41, 3684(2002)[VASP][Bonding][Stability][Strage material]
Li2-2xMg1+xSi(Superionic)
S. Wengert, R. Nesper, W. Andreoni and M. Parrinello, Phys. Rev. Lett., Vol. 77, No. 25, 5083(1996)
Li3AlH6
P. Vajeeston, P. Ravindran, A. Kjekshus and H. Fjellvag, Phys. Rev. B69, 020104(R)(2004)[VASP][Structural stability]
NaAlH4
A. Aguayo and D. J. Singh, Phys. Rev. B69, 155103(2004)[WIEN2k][Complex]
O. M. Lovvik and S. M. Opalka, Phys. Rev. B71, 054103(2005)[VASP-PAW]
C. Moyses, et. al., Phys. Rev. B72, 165101(2005)[VASP-PAW][Vacancy-mediated][Desorption]
A. Peles and M. Y. Chou, Phys. Rev. B73, 184302(2006)[ABINIT][Lattice dynamics][Thermodynamic][Linear response theory]
NaAlH4, Na3AlH6
A. Peles, et. al., Phys. Rev. B70, 165105(2004)[Complex]
Ca(AlH4)2
O. M. Lovvik, Phys. Rev. B71, 144111(2005)[VASP-PAW][Predicted]
Li3N
J. Sarnthein, K. Schwarz and P. E. Blöchl, Phys. Rev. B53, 9084(1996)[PAW][Wien95][Difusion][Defect]
A. C. Ho, M. K. Granger, A. L. Ruoff, P. E. Van Camp and V. E. Van Doren, Phys. Rev. B59, 6083(1999)[Experiment][Theory][High pressure]
A. Lazicki, et. al., Phys. Rev. Lett., Vol. 95, No. 16, 165503(2005)[Experiment][Theory][WIEN2k][New cubic phase][Stability][High pressure]
CsHSO4(Solid)
X. Ke and I. Tanaka, Phys. Rev. B69, 165114(2004)[VASP-PAW][Atomistic mechanism][Conduction][Proton conduction]
KH2PO4
Q. Zhang, F. Chen, N. Kioussis, S. G. Demon and H. B. Radousky, Phys. Rev. B65, 024108(2002)[CASTEP][Structural][Ferroelectric transition]
J. Lasave, et. al., Phys. Rev. B72, 104104(2005)[SIESTA][Slater and Takagi defects]
LiFePO4
S. Shi, et. al., Phys. Rev. B68, 195108(2003)[VASP][Enhancement][Electronic conductivity][Doping][Identification]
C. Ouyang, et. al., Phys. Rev. B69, 104303(2004)[VASP][Li ion diffusion]
S. Shi, et. al., Phys. Rev. B71, 144404(2005)[VASP][Structural][Magnetic]
FePO4, LiFePO4
P. Tang and N. A. W. Holzwarth, Phys. Rev. B68, 165107(2003)[WIEN2k]
LiFePO4, LiMnPO4
F. Zhou, et. al., Solid State Communications 132, 181(2004)[Experiment][Theory][VASP-PAW][GGA+U][Band gap]
LiCoPO4
O. Le Bacq, A. Pasturel and O. Bengone, Phys. Rev. B69, 245107(2004)[VASP-PAW][Impact][Electronic correlation][Structural stability][Magnetism][Voltage][Battery]
LiMPO4
J. M. Osorio-Guillen, B. Holm, R. Ahuja and B. Johansson, Solid State Ionics 167, 221(2004)[VCA][Cathod], by using the FP-[LMTO] method.
AlPO4
N. R. Kesker, J. R. Chelikowsky and R. M. Wentzcovitch, Phys. Rev. B50, 9072(1994)
Mg3N2, MgSiN2
C. M. Fang, R. A. de Groot, R. J. Bruls, H. T. Hintzen and G. de With, J. Phys.: Condens. Matter 11, 4833(1999), by using the LSW method.
MgSiO3
R. M. Wentzcovitch, J. L. Martins and G. D. Price, Phys. Rev. Lett., Vol. 70, No. 25, 3947(1993)
(High pressure)L. Stixrude and R. E. Cohen, NATURE, Vol. 364, 613(1993), by using the [LAPW] method.
K. Parlinski and Y. Kawazoe, Eur. Phys. J. B 16, 49(2000)[VASP][Phonon][Stability][Perovskite-type]
B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli and S. Baroni, Phys. Rev. B62, 14750(2000)[Lattice dynamics][High pressure][Perovskite]
A. R. Oganov and G. D. Price, J. Chem. Phys., Vol. 122, No. 12, 124501(2005)[ABINIT][Thermodynamics][High pressure and temperature][Perovskite]
A. B. Belonoshko, et. al., Phys. Rev. Lett., Vol. 94, No. 19, 195701(2005)[VASP][High pressure][Melting]
MgSiO3 (Post-perovskite)
T. Iitaka, K. Hirose, K. Kawamura and M. Murakami, Nature, Vol. 430, 22 July, 442(2004)[CASTEP][Elasticity][Earth's lowermost mantle]
A. R. Oganov and S. Ono, Nature, Vol. 430, 22 July, 445(2004)[Experiment][Theory][VASP-PAW][ABINIT][Earth's D" layer]
CaSi2O5
M. C. Warren, S. A. T. Redfern and R. Angel, Phys. Rev. B59, 9149(1999)[CETEP]
CaAlSi, SrAlSi
I. I. Mazin and D. A. Papaconstantopoulos, Phys. Rev. B69, 180512(R)(2004)[WIEN2k][VCA][Superconductivity]
G. Q. Huang, L. F. Chen, M. Liu and D. Y. Xing, Phys. Rev. B
71, 172506(2005)[Pressure effect][Superconducting], by using the FP-[LMTO] method.
beta-LiAlSiO4
A. I. Lichtenstein, R. O. Jones, H. Xu and P. J. Heaney, Phys. Rev. B58, 6219(1998)
Hydroxyapatite, fluorapatite, chlorapatite, bromapatite
P. Rulis, L. Ouyang and W. Y. Ching, Phys. Rev. B70, 155104(2004)[OLCAO][Bonding]
Er2Si2O7
J. Laegsgaad and K. Stokbro, Phys. Rev. B63, 075108(2001)[PAW][PS][4f]
R2Ti2O7(R = Sm-Er, Yb, Lu)
V. V. Nemoshkalenko, S. V. Borisenko, V. N. Uvarov, A. N. Yaresko, A. G. Vakhney, A. I. Senkevich, T. N. Bondarenko and V. D. Borisenko, Phys. Rev. B63, 075106(2001)[Experiment][Theory][XPS], by using the [LMTO]-ASA method.
Gd3Sc2Ca3O12, Gd3Sc2Al3O12, Gd3Ga3O12(Garnet)
Yong-Nian Xu, W. Y. Ching and B. K. Brickeen, Phys. Rev. B61, 1817(2000)[OLCAO][Bonding][Garnet]
Aluminosilicate garnet family
E. V. Akhmatskaya, R. H. Nobes, V. Milman and B. Winkler, Z. Kristallogr. 214, 808(1999)[CASTEP][Pressure]
LiBH4
K. Miwa, et. al., Phys. Rev. B69, 245120(2004)[DFPT]
LiB3O5, CsB3O5, CsLiB6O10(Optic)
Z. Lin, J. Lin, Z. Wang, C. Chen and Ming-Hsien Lee, Phys. Rev. B62, 1757(2000)[CASTEP][Linear][Nonlinear]
LixCoO2
A. Van der Ven and G. Ceder, Phys. Rev. B59, 742(1999)
Li2CuO2(Magnetic)
N. Tanaka, M. Suzuki and K. Motizuki, Journal of the Physical Society of Japan, Vol. 68, No. 5, 1684(1999), by using the [FLAPW] method.
LiMO2, LiM2O4(M = Ti, Mn, Co)[Batteries]
L. Benco, J.-L. Barras, M. Atanasov, C. A. Daul and E. Deiss, Solid State Ionics 112, 255(1998), by using the [FLAPW] method.
NiMoO4, MgMoO4
J. A. Rodriguez, J. C. Hanson, S. Chaturvedi, A. Maiti and J. L. Brito, J. Chem. Phys., Vol. 112, No. 2, 935(2000)[Experiment][Theory][CASTEP]
ZrW2O8
L. Ouyang, Yong-Nian Xu and W. Y. Ching, Phys. Rev. B65, 113110(2002)[Phase], by using the OLCAO method.
CdMoO4, CdWO4(Optic)
Y. Abraham, N. A. W. Holzwarth and R. T. Williams, Phys. Rev. B62, 1733(2000)[Wien97]
CaWO4(Scheelite)+Water
N. H. de Leeuw and T. G. Cooper, Phys. Chem. Chem. Phys., 5, 433(2002)[VASP][Layering]
CdIn2Te4
M. Fuentes-Cabrera, J. Dong and O. Sankey, Thin Solid Films 373, 19(2000)[VASP][Vibrational][Phase transition]
pyrochlore KOs2O6
J. Kunes, T. Jeong and W. E. Pickett, Phys. Rev. B70, 174510(2004)[FPLO][WIEN2k][Correlation effect][Structural dynamics][Superconductor]
pyrochlore Cd2Os2O7
D. Mandrus, J. R. Thompson, R. Gaal, L. Forro, J. C. Bryan, B. C. Chakoumakos, L. M. Woods, B. C. Sales, R. S. Fishman and V. Keppens, Phys. Rev. B63, 195104(2001)[Wien97][Continuous][Metal-insulator transition]
pyrochlore Cd2Os2O7, Cd2Re2O7
D. J. Singh, P. Blaha, K. Schwarz and J. O. Sofo, Phys. Rev. B65, 155109(2002)[Wien97]
Sr2FeMoO6
D. D. Sarma, P. Mahadevan, T. Saha-Dasgupta, S. Ray and A. Kumar, Phys. Rev. Lett., Vol. 85, No. 12, 2549(2000), by using the TB-[LMTO] method.
TiS2, LiTi2S4
&Lcheck;. Benco, Jean-Luc Barras, M. Atanasov, C. Daul and E. Deiss, Journal of Solid State Chemistry 145, 503(1999)[Wien97][Battery]
SrCuO2
N. Nagasako, T. Oguchi, H. Fujisawa, O. Akaki, T. Yokoya, T. Takahashi, M. Tanaka, M. Hasegawa and H. Takei, Journal of the Physical Society of Japan, Vol. 66, No. 6, 1756(1997)[Experiment][Theory][FLAPW][ARPES]
SrCuO2(Magnetic)
C. de Graaf, I. de P. R. Moreira, F. Illas and R. L. Martin, Phys. Rev. B60, 3457(1999)[CAS-CI][Spin-ladder]
CaCuO2, SrCuO2
H. Wu, Qing-qi Zheng, Xin-gao Gong and H. Q. Lin, J. Phys.: Condens. Matter 11, 4637(1999), by using the [LCAO] method[LSDA+U].
CaCu3Mn4O12
R. Weht and W. E. Pickett, Phys. Rev. B65, 014415(2002)[Wien97][Magnetoelectronic][Ferrimagnetic][Hybrid]
La2CuO4
A. Svane, Phys. Rev. Lett., Vol. 68, No. 12, 1900(1992), by using the TB-[LMTO] method with [SIC].
M2CuO4
K. Takegahara and T. Kasuya, Journal of the Physical Society of Japan, Vol. 59, No. 6, 2098(1990)[APW][Doped][Superconductor]
Delafossite
O. Le Bacq, A. Pasturel, C. Lacroix and M. D. Nunez-Regueiro, Phys. Rev. B71, 014432(2005)[VASP-PAW][LDA+U][Exchange interaction][YCuO2.5]
J. Pellicer-Porres, et. al., Phys. Rev. B69, 024109(2004)[Experiment][Theory][Structural evolution][High pressure][CuGaO2]
M. V. Lalic, J. Mestnik-Filho, A. W. Carbonari and R. N. Saxena, Solid State Communications 125, 175(2003)[Wien97][Impurity][Hyperfine interaction][CuAlO2]
X. Nie, Su-Huai Wei and S. B. Zhang, Phys. Rev. Lett., Vol. 88, No. 6, 066405(2002)[Bipolar doping][Band-gap anomaly][Transparent conductive], by using the [FLAPW] method.
J.-S. Kang, J. H. Kwak, Y. J. Shin, S. W. Han, K. H. Kim and B. I. Min, Phys. Rev. B61, 10682(2000)[Experiment][Theory][Photoemission][AgTO2(T = Fe, Co, Ni)], by using the [LMTO] method.
LaAlO3
P. Delugas, V. Fiorentini and A. Filippetti, Phys. Rev. B71, 134302(2005)[PWSCF][Pseudo-SIC][Dielectric][Logn-wavelength optical mode]
LaMnO3
I. Solovyev, N. Hamada and K. Terakura, Phys. Rev. Lett., Vol. 76, 4825(1996), by using the [LMTO] method.
H. Sawada, Y. Morikawa, K. Terakura and N. Hamada, Phys. Rev. B56, 12154(1997)[Jahn-Teller distortion][Magnetic]
M. Takahashi, J. Igarashi and P. Fulde, Journal of the Physical Society of Japan, Vol. 68, No. 8, 2530(1999)[Anomalous X-Ray scattering], by using the [KKR] method.
W. Y. Hu, M. C. Qian, Q. Q. Zheng, H. Q. Lin and H. K. Wong, Phys. Rev. B61, 1223(2000)[LDA+U][Jahn-Teller][Many-body], by using the [LMTO]-ASA method.
M. Takahashi, J. Igarashi and P. Fulde, Journal of the Physical Society of Japan, Vol. 69, No. 6, 1614(2000)[Pre-K-Edge][Anomalous X-Ray scattering], by using the [KKR] method.
P. Ravindran, A. Kjekshus, H. Fjellvag, A. Delin and O. Eriksson, Phys. Rev. B65, 064445(2002)[Wien97][FP-LMTO][SO][Excited-state]
G. Trimarchi and N. Binggeli, Phys. Rev. B71, 035101(2005)[Structural][Pressure][LDA+U]
LaMnO3, BiMnO3
N. A. Hill and K. M. Rabe, Phys. Rev. B59, 8759(1999)
LaMO3(M=Mn,Fe,Co,Ni)
D. D. Sarma, N. Shanthi, S. R. Barman, N. Hamada, H. Sawada and K. Terakura, Phys. Rev. Lett., Vol. 75, No. 6, 1126(1995), by using the [LMTO][LAPW] method.
La0.7Sr0.3MnO3(Colossal magnetoresistance)
E. A. Livesay, R. N. West, S. B. Dugdale, G. Santi and T. Jarlborg, J. Phys.: Condens. Matter 11, L279(1999), by using the [LMTO]-ASA method.
LaSrMnO4, Ca2RuO4
K. T. Park, , J. Phys.: Condens. Matter 13, 9231(2001)[Layered], by using the [FLAPW] method.
LaSr2Mn2O7
P. K. de Boer and R. A. de Groot, Phys. Rev. B60, 10758(1999)[Layer], by using the [FLAPW] method.
CoP3, LaFe4P12
M. Fornari and D. J. Singh, Phys. Rev. B59, 9722(1999), by using the general potential [LAPW] method.
Nd1-xSrxMnO3(LSDA+U)
T. Fujiwara and M. Korotin, Phys. Rev. B59, 9903(1999), by using the [LMTO] method.
Nd2Fe14B
C. Mitsumata, H. Tsuchiura and A. Sakuma, Applied Physics Express 4, 113002(2011)[WIEN2k][Model calculation][Magnetization reversal process][Hard magnet]
LiMn2O4
S. Shi, C. Ouyang, D. Wang, L. Chen and X. Huang, Solid State Communications 126, 531(2003)[VASP][Cation doping]
LixMn2O4(0 < x < 2)
H. Berg, K. Göransson, B. Noläng andf J. O. Thomas, J. Mater. Chem., 9, 2813(1999), by using the [LMTO-ASA] method.
SrBi2Ta2O9
M. G. Stachiotti, C. O. Rodriguez, C. Ambrosch-Draxl and N. E. Christensen, Phys. Rev. B61, 14434(2000)[Wien97][Ferroelectric]
NaSbO3, NaBiO3
X. Liu, et. al., Chemical Physics Letters 416, 7(2005)[CASTEP][Pressure-induced phase transition]
CaTiO3
S. Saha, T. P. Sinha and A. Mookerjee, Eur. Phys. J. B18, 207(2000)[Optic], by using the TB-[LMTO]-ASA method.
SrTiO3
S. Kimura, J. Yamauchi, M. Tsukada and S. Watanabe, Phys. Rev. B51, 11049(1995)
SrTiO3(Surface)
C. Cheng, K. Kunc and M. H. Lee, Phys. Rev. B62, 10409(2000)[CASTEP][Relaxation][Longitudinal][Dipole moment]
SrHfO3
M. G. Stachiotti, G. Fabricius, R. Alonso and C. O. Rodriquez, Phys. Rev. B58, 8145(1998), by using the [LAPW] method.
SrCeO3
F. Shimojo, K. Hoshino and H. Okazaki, Journal of the Physical Society of Japan, Vol. 67, No. 6, 2008(1998)
LiTaO3
V. Cacius and A. V. Postnikov, Phys. Rev. B64, 224303(2001)[Wien97][Zone-center phonon]
S. Kohiki, M. Arai, H. Yoshikawa and S. Fukushima, Phys. Rev. B57, 14572(1998)
KTaO3
D. J. Singh, Phys. Rev. B53, 176(1996), by using the [LAPW] method.
BaTaO2N
C. M. Fang, et. al., Journal of Physics and Chemistry of Solid, 64, 281(2003)[VASP][Local structure][Perovskite]
CuGeO3
Z. V. Sljivancanin, Z. S. Popovic and F. R. Vukajlovic, Phys. Rev. B56, 4432(1997), by using the [LMTO] method.
H. Wu, Mei-chun Qian and Qing-qi Zheng, J. Phys.: Condens. Matter 11, 209(1999), by using the LCAO method.
[GeCuO3] A. Filippetti and V. Fiorentini, Phys. Rev. Lett., Vol. 98, No. 19, 196403(2007)[Magnetic ordering][Strain][Spin-Peierls dimerization]
KNbO3
S. Dorfman, D. Fuks, A. Gordon, A. V. Postnikov and G. Borstel, Phys. Rev. B52, 7135(1995), by using the FP-[LMTO] method.
BaTiO3
R. E. Cohen and H. Krakauer, Phys. Rev. B42, 6416(1990), by using the [LAPW] method.
W. Zhong, D. Vanderbilt and K. M. Rabe, Phys. Rev. Lett., Vol. 73, No. 13, 1861(1994)
J. Padilla and D. Vanderbilt, preprint(Maybe, Phys. Rev. B).
S. Saha, T. P. Sinha and A. Mookerjee, Phys. Rev. B62, 8828(2000)[TB-LMTO-ASA][Chemical bonding][Optic][Paraelectric]
PbZrO3
E. Cockayne and K. M. Rabe, Journal of Physics and Chemistry of Solids 61, 305(2000)[Pressure][Instability]
M. D. Johannes and D. J. Singh, Phys. Rev. B71, 212101(2005)[WIEN2k][EFG]
BaTiO3, PbZrO3
Ph. Ghosez, E. Cockayne, U. V. Waghmare and K. M. Rabe, Phys. Rev. B60, 836(1999)[Phonon]
BaTiO3, BaZrO3
R. Khenata, et. al., Solid State Communications 136, 120(2005)[WIEN2k][Structural][Optical][Hydrostatic pressure]
BaTiO3, SrTiO3, CaTiO3, KNbO3, NaNbO3, PbTiO3, PbZrO3, BaZrO3
R. D. King-Smith and D. Vanderbilt, Phys. Rev. B49, 5828(1994)
Pb(Zr1-xTix)O3(Alloy)
L. Bellaiche, A. Garcia and D. Vanderbilt, Phys. Rev. Lett., Vol. 84, No. 23, 5427(2000)[Finite temperature]
Ba(ZnxNb1-x)O3[BZN]
T. Takahashi, E. J. Wu and G. Ceder, J. Mater. Res., Vol. 15, No. 10, 2061(2000)[VASP][Order-disorder transition][Microwave][Dielectric]
Ba(Zn1/3Nb2/3)O3[BZN], Pb(Zn1/3Nb2/3)O3[PZN], Pb(Zr1/3Ti2/3)O3[PZT]
L. Bellaiche, J. Padilla and D. Vanderbilt, Phys. Rev. B59, 1834(1999)
PZN-PT, PMN-PT
H. Fu and R. E. Cohen, Nature, Vol. 403, 20 January, 281(2000)[Polarization][Rotation][Piezoelectric], by using the [LAPW] method.
NaNO2([anti]ferroelectric)
P. Ravindran, A. Delin, B. Johansson, O. Eriksson and J. M. Wills, Phys. Rev. B59, 1776(1999), by using the TB-[LMTO]-ASA method.
Y. X. Wang, W. L. Zhong, C. L. Wang, P. L. Zhang and Y. P. Peng, Solid State Communications 112, 495(1999)[Wien97]
Yuan-Xu Wang, Wei-Lie Zhong, Chun-Lei Wang and Pei-Lin Zhang, Solid State Communications 119, 665(2001)[Wien95][Optical][Ferroelectric][Paraelectric]
F. Ishii and T. Oguchi, Journal of the Physical Society of Japan, Vo. 71, No. 1, 336(2002)[Spontaneous polarization][Phase stabilit], by using the [FLAPW] method.
i-AlPdMn
A. Quandt and V. Elser, Phys. Rev. B61, 9336(2000)[VASP][Modeling]
Sodalites
L. Bernasconi, E. Fois and A. Selloni, J. Chem. Phys., Vol. 110, No. 18, 9048(1999)
K. T. Thomson and R. Wentzcovitch, J. Chem. Phys., Vol. 108, No. 20, 8585(1998)
Na doped sodalite
N. P. Blake and H. Metiu, J. Chem. Phys., Vol. 110, No. 15, 7457(1999)[SIC]
Black sodalite
O. F. Sankey, A. A. Demkov and T. Lenosky, Phys. Rev. B57, 15129(1998)
KSCN
Z. Lodziana, K. Parlinski and W. Schranz, Phys. Rev. B62, 3083(2000)[CASTEP][Phase transition]
CN2, SiN2, GeN2
R. Weihrich, V. Eyert and S. F. Matar, Chemical Physics Letters 373, 636(2003)[VASP][ASW][New model]
SiC2N4
J. E. Lowther, Phys. Rev. B60, 11943(1999)[Stability]
SiC2N4, Si2CN4
P. Kroll, R. Riedel and R. Hoffmann, Phys. Rev. B60, 3126(1999)[PWPP][ADF]
Si2CN4, CSi:Si3N4
B. Amadon and F. Finocchi, Eur. Phys. J. B 11, 207(1999)
RbMnFe(CN)6
M. Umekawa, N. Hamada, A. Kodama and Y. Moritomo, Journal of the Physical Society of Japan, Vol. 73, No. 2, 430(2004)[FLAPW][Transition-metal cyanide][Ground state]
K1-2xCo1+xFe(CN)6(Prussian-blue)
T. Kawamoto, Y. Asai and S. Abe, Phys. Rev. B60, 12990(1999)[KANSAI-92][Charge transfer]
Nitric acid trihydrate(NAT)(Acid)
D. M. Sullivan, K. Bagchi, M. E. Tuckerman and M. L. Klein, J. Chem. Phys. A, 103, 8678(1999)[CPMD]
W2Cl4(NHEt)2(PMe3)2
A. Magistrato, J. VandeVondele and U. Rothlisberger, Inorg. Chem. 39, 5553(2000)[CPMD][Three- and Four- center][Triply bonded][Stoichiometry]
1,3,5-teiamino-2,4,6-trinitrobenzene(TATB)
C. J. Wu, L. H. Yang, L. E. Fried, J. Quenneville and T. J. Martinez, Phys. Rev. B67, 235101(2003)[PWPP][CI][Uniaxial compression][Pressure-induced metallization][Energetic]
Gmelinite
L. Benco, T. Demuth, J. Hafner and F. Hutschka, J. Chem. Phys., Vol. 111, No. 16, 7537(1999)[VASP][Bronsted acid]
DCNQI-(Cu,Ag)
Tsuyoshi Miyazaki, K. Terakura, Y. Morikawa and T. Yamasaki, Phys. Rev. Lett., Vol. 74, No. 25, 5104(1995)
(CH3)4N[M(dmit)2]2(M = Ni and Pd)
Tsuyoshi Miyazaki and T. Ohno, Phys. Rev. B59, R5269(1999)
T. Miyazaki and T. Ohno, Phys. Rev. B68, 035116(2003)[Pressure][Molecular solid]
(TMTSF)2ClO4
S. Ishibashi, A. A. Manuel and M. Kohyama, J. Phys.: Condens. Matter 11, 2279(1999)
TTF-TCNQ, TSeF-TCNQ
S. Ishibashi and M. Kohyama, Phys. Rev. B62, 7839(2000)
Au(tmdt)2
S. Ishibashi, H. Tanaka, M. Kohyama, M. Tokumoto, A. Kobayashi, H. Kobayashi and K. Terakura, Journal of the Physical Society of Japan, Vol. 74, No. 3, 843(2005)[PWPP][GAUSSIAN03][Single-component molecular conductor][Fermi surface]
TTF-2,5Cl2BQ(Organic compound)
C. Katan and C. Koenig, J. Phys.: Condens. Matter 11, 4163(1999), by using the [PAW] method.
alpha-(BEDT-TTF)2I3
H. Kino and T. Miyazaki, Journal of the Physical Society of Japan, Vol. 75, No. 3, 034704(2006)[Dirac cone dispersion][TB model][Carrier density][Ambient pressure][Uniaxial strain]
beta-(BEDT-TTF)2IBr2
Y. J. Lee, R. M. Nieminen, P. Ordejon and E. Canadell, Phys. Rev. B67, 180505(R)(2003)[SIESTA][Molecular superconductor]
beta'-(BEDT-TTF)2ICl2 H. Kino, H. Kontani and T. Miyazaki, Journal of the Physical Society of Japan, Vol. 73, No. 1, 25(2004)[Phase diagram][Superconductivity][Antiferromagnetism][High pressure][FLEX]
Protein Nanotubes
K. Fukasaku, K. Takeda and K. Shiraishi, Journal of the Physical Society of Japan, Vol. 67, No. 11, 3751(1998)
Au38(SCH3)24(Nanocrystal)
H. Häkkinen, R. N. Barnett and U. Landman, Phys. Rev. Lett., Vol. 82, No. 16, 3264(1999)
Oligomers of poly(para-phenylene)
P. Puschnig and C. Ambrosch-Draxl, Phys. Rev. B60, 7891(1999)[Wien97][Dielectric tensor]
polyethylene
S. Serra, E. Tosatti, S. Iarlori, S. Scandolo and G. Santoro, Phys. Rev. B62, 4389(2000)[Interchain]
poly(ethylene terephthalate)
Y. Travaly, D. Vanderbilt and X. Gonze, Phys. Rev. B61, 7716(2000)[Core level shift][X-ray photoelectron spectroscopy][Polymer]
PVDF, P(VDF-TrFE)
H. Su, A. Strachan and W. A. Goddard III, Phys. Rev. B70, 064101(2004)[SeqQuest][MD][Energetics][Kinetics][Electroactive polymer]
Carrier Doping into DNA
H. Kino, et. al., Journal of the Physical Society of Japan, Vol. 73, No. 8, 2089(2004)[Gaussian98][SIESTA][Possible origin][Carrier doping]
DNA base pair
R. S. Fellers, D. Barsky, F. Gygi and M. Colvin, Chemical Physics Letters 312, 548(1999)[PW vs Gaussian][PWPP][Gaussian98]
Wet DNA (C228N96O144P24Na24H264*138(H2O))
F. L. Gervasio, P. Carloni and M. Parrinello, Phys. Rev. Lett., Vol. 89, No. 10, 108102(2002)[CPMD][Wet DNA]
Overstretched DNA
P. Maragakis, R. L. Barnett, E. Kaxiras, M. Elstner and T. Frauenheim, Phys. Rev. B66, 241104(R)(2002)[TB]
DNA fibers
F. L. Gervasio, A. Laio, M. Parrinello and M. Boero, Phys. Rev. Lett., Vol. 94, No. 15, 158103(2005)[CPMD][Charge localization][Fiber]
DNA
Y. A. Mantz, F. L. Gervasio, T. Laino and M. Parrinello, Phys. Rev. Lett., Vol. 99, No. 5, 058104(2007)[CP2K][SIC-QM/MM][Solvent effect][Charge spatial extent][Implications for transfer]
Paclitaxel, Taxolere, Epothilone, Discodermolide(Anticancer drugs)
P. Ballone and M. Marchi, J. Phys. Chem. A, 103, 3097(1999)
Phenol, Phenoxide
P. Ballone, B. Montanari and R. O. Jones, J. Phys. Chem. A, 104, 2793(2000)[Catalytic][Polymer][Reactivity]
Na8Si46, Ba8Si46
K. Moriguchi, M. Yonemura, A. Shintani and S. Yamanaka, Phys. Rev. B61, 9859(2000)[CASTEP]
Si60, Ge60
Bao-xing Li, M. Jiang and Pei-lin Cao, J. Phys.: Condens. Matter 11, 8517(1999)[Cage structure], by using the FP-[LMTO]-MD method.
C20
Y. Miyamoto and M. Saito, Phys. Rev. B63, 161401(R)(2001)[Condensed phase][All-pentagon][Cage][Possible superconductor]
M. Saito and Y. Miyamoto, Phys. Rev. Lett., Vol. 87, No. 3, 035503(2001)[hybrid DFT][Identification][smallest][Cluster][GHOM][DHOM]
S. Okada, Y. Miyamoto and M. Saito, Phys. Rev. B64, 245405(2001)[3D crystalline][Stable polymer]
C36(Solid)
J. C. Grossman, S. G. Louie and M. L. Cohen, Phys. Rev. B60, R6941(1999)[Doping]
M. Menon and E. Richter, Phys. Rev. B60, 13322(1999)[GTBMD][Stability]
fcc (C36)2
V. Rosato, M. Celino, G. Benedek and S. Gaito, Phys. Rev. B60, 16928(1999)[Thermodynamic][TBMD]
Above each paper does not allways mean the original first paper of the corresponding material.
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