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, H₃S: 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]
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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.
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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.
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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]
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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]
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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]
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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.
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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]
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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]
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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.
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Na_xCoO₂: 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]
Na_0.3CoO₂: 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.
Na_0.5CoO₂: 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]
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V₅S₈: M. Knecht, H. Ebert and W. Bensch, J. Phys.: Condens. Matter 10, 9455(1998), by using the TB-[LMTO] method.
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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. 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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][E_2g][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]
Mg_1-xAl_xB₂: 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]
MgB_2-xBe_x: 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]
Li_xBC, Na_xBC, C_x: P. P. Singh, Solid State Communications 124, 25(2002)[Hole-doped][High-temperature superconductor][Prediction], by using the [ABINIT], KKR-ASA-[CPA] method.
Mg_1-xNa_xB₂, Mg_1-xAl_xB₂: 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.
Mg_1-xTa_xB₂: 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(B_1-xC_x)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]
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Hydroxyapatite, fluorapatite, chlorapatite, bromapatite: P. Rulis, L. Ouyang and W. Y. Ching, Phys. Rev. B70, 155104(2004)[OLCAO][Bonding]
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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]
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Li_xCoO₂: A. Van der Ven and G. Ceder, Phys. Rev. B59, 742(1999)
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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]
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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.
Nd_1-xSr_xMnO₃(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]
Li_xMn₂O₄(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.
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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]
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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.
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Ba(Zn_1/3Nb_2/3)O₃[BZN], Pb(Zn_1/3Nb_2/3)O₃[PZN], Pb(Zr_1/3Ti_2/3)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.
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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]
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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, C_Si: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]
K_1-2xCo_1+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]
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(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]
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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]
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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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