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]
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pseudophase]
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114701(2007)[WIEN2k][Localization-delocalization transition][5f
electron][[Antiferromagnetic]
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12. April, 793(2001)[DMFT][Correlated electron], by using the TB-[LMTO] method.
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Phys. Rev. B66, 235112(2002)[ABINIT]
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Phys. Rev. B59, 14561(1999), by using the Fully relativistic
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- Lanthanide and Actinide Compounds
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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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Phys. Rev. B69,
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Phys. Rev. B59, 14571(1999), by using the Fully relativistic
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S. Khmelevskyi, Phys. Rev. B62, 6774(2000)[Wien97][Electric
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Phys. Rev. B59, 15660(1999), by using PS and [FLAPW] method.
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M. Rühle, Philosophical Magazine B, Vol. 79, No. 6, 921(1999), by
using the OLCAO method.
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Y3Al5O12, YAlO3,
Y4Al2O9, Y2O3
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12815(1999), by using the OLCAO method.
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Phys. Rev. B70, 235102(2004)[VASP][LDA+U][Electronic
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O. Chauvet, J. Phys.: Condens. Matter 11, 2887(1999), by using
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8197(1999)[VASP][PAW]
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829(1999)[VASP]
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Phys. Rev. B60, 3751(1999)
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Communications 122, 557(2002)[VASP-PAW][Elastic][Quasi-harmonic
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4455(1997)
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1005(1991)[APW][Intercalation][Ferromagnetic]
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1284(1992)
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Phys. Rev. B66, 155213(2002)[ABINIT][Lattice
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Phys. Rev. B61, 7459(2000), by using the [FLAPW] method.
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10, 9(1999)[CASTEP]
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265(2000)[CASTEP][Lattice dynamics][Phonon][Elastic]
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B63, 155106(2001)[Screened-exchange LDA], by using the [FLAPW] method.
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Society of Japan, Vol. 66, No. 10,
3147(1997)[FLAPW][Structural][Magnetic]
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Phys. Rev. B60, 6343(1999)
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Phys. Rev. Lett., Vol. 86, No. 15,
3348(2001)[Vacancy][Hardening][Softening]
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A. J. Craven, J. Phys.: Condens. Matter 12,
729(2000)[Near-edge][EELS][XAS][GW], by using the FP-[LMTO] method.
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Phys. Rev. Lett., Vol. 87, No. 7, 075503(2001)[Mecahnical
instability][Ideal shear strength]
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Phys. Rev. B71, 214103(2005)[ABINIT][Elasticity]
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115101(2007)[WIEN2k][LDA+U(SIC)]
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using the [FLAPW] method.
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W. M. Garrison Jr., Philosophical Magazine B, Vol. 80, No. 3,
379(2000), by using the [LMTO][LKKR] method.
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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)
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Y. M. Zhukovskii and G. P. Shveikin, Inorganic Materials,
Vol. 36, No. 1, 28(2000)[H-phase], by using the [LMTO-ASA] method.
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W. Chongyu, J. Phys.: Condens. Matter 11, 6179(1999), by using
the FP-[LMTO] method.
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B60, 15683(1999)[Phase stability], by using the TB-[LMTO] method.
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Phys. Rev. B61, 10609(2000)[OLCAO][Metal-insulator
transition][Prediction]
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1101(2005)[CASTEP][Bulk modulus]
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485(2006)[WIEN2k][Full-relativistic]
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052102(2005)[CASTEP][Chemical bonding][Bulk modulus][Ternary]
- Ti2SnC, Ti2GeC
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Condens. Matter 12, 9617(2000)[Layered ternary], by using the
[LMTO-ASA] method.
- Ti3SiC2
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L457(2000)[Bonding][Layered][Ternary]
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144108(2004)[CASTEP][Polymorphism][Ceramic]
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Vol. 20, No. 5, 1180(2005)[WIEN2k][Topology][Elastic
anisotropy][Polymorph]
- Ti3AlC2
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J. Matter. Chem., 11,
2335(2001)[CASTEP][Structural][Layered ternary]
- Ti3GeC2
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343(2000)[Chemical bonding]
- Ti4AlN3
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Vol. 71, No. 5, 1313(2002)[CASTEP][Chemical bonding][Anisotropic
bonding character]
- Ti4CrBi2, Ti4MnBi2,
Ti4FeBi2, Ti4CoBi2,
Ti4NiBi2
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1609(1999)[MO][Extend Hückel TB]
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024101(2003)[VASP][Energetics]
- Immiscible Ru-Pd system
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Society of Japan, Vol. 71, No. 12, 2933(2002)[VASP][Metastable phase
formation][Immiscible][Ion mixing][Spin polarization]
- Immiscible Y-Nb system
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Society of Japan, Vol. 71, No. 1, 141(2002)[VASP][Possible
non-equilibrium solid phase][Predict][Immiscible]
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- AsNMg3, SbNMg3
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Chemistry 177, 61(2004)[COOP][Chemical bonding][Antiperovskite], by
using the FP-[LMTO] method.
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J. L. Martins, Phys. Rev. B57, 7615(1998)[VCS]
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P. Blaha, Phys. Rev. B65,
134104(2002)[PWPP][Wien97][Ferroelastic phase transition]
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6725(2000)[Phase transition], by using the [FLAPW] method.
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using the TB-[LMTO]-ASA method.
- SrRuO3, CaRuO3
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9563(1997)
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9894(1999), by using the [FLAPW]
method.
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Japan, Vol. 65, No. 12, 3957(1996)[FLAPW][Fermi surface]
- Sr3Ru2O7
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Japan, Vol. 66, No. 11, 3517(1997)[FLAPW][Fermi surface]
- Sr2VO4
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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)
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and Y. Tokura, Phys. Rev. B59, 11159(1999), by using the [FLAPW] method.
- MgO, MgS, HfO2
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10, 10241(1998), by using the [FLAPW] method.
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Phys. Rev. Lett., Vol. 83, No. 11, 2222(1999)[Frustration][Disorder]
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approach][Aluminum-avoidance material]
- delta-AlOOH
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137, 101(2006)[VASP-PAW]FP-LMTO][Elastic][Optical][High pressure]
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Hydroxonitrate)(Magnetic)
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J. Phys. Chem. B, 103, 9387(1999)[CPMD][Localization]
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541, 217(2003)[VASP-PAW][Relaxation][Binary]
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surface]
- TMC, TMN, AMO(Surface)
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257(2006)[CASTEP][Surface energy][Ceramics][NaCl structure]
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256(2001)[DODPW][CRYSTAL98][Geometry][Adsorbed]
- Al/WC(Interface)
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498, 321(2002)[VASP][Adhesion][Stability][Bonding][Interface]
- Al/TiC(Interface)
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46(2004)[DACAPO][Adhesion][Bonding]
- Co/TiC(001)(Interface)
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Surface Science 387, 300(1997)
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Vol. 77, No. 12, 2491(1996)
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309, 335(1999)[Catalysis][VASP]
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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.
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September, 462(1999)[Earth's core][PAW][VASP]
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536(2003)[VASP-PAW][Thermal and chemical stabilization][BCC][Earth's
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Matter 8, 983(1996)[ASW]
- Fe3O4
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TB-[LMTO] method.
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Y. Nakata and Y. Hirotsu, Phys. Rev. B62,
15042(2000)[Magnetism], by using the [FLAPW] method.
- YFe10Mo2, YFe10Mo2N
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Journal of the Physical Society of Japan, Vol. 67, No. 2,
576(1998)[LMTO-ASA][Magnetic][Hyperfine interaction][Neutron
diffraction]
- Ni3S2
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method.
- Ni7Al(Magnetic)(Destabilization)
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by using the [LMTO]-ASA method.
- Ni, Pt3Cr, Pd3Cr
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9252(1998), by using the [LAPW]
method.
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beta-La2Ni10H14
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Alloys and Compounds 281, 81(1998), by using the TB-[LMTO]-ASA method.
- LaCu6
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Society of Japan, Vol. 59, No. 11, 4054(1990)[LAPW][Fermi surface]
- Yb compounds(YbS, etc.)
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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.
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H. Winter, Phys. Rev. B62, 13394(2000)[SIC][Valency]
- LuAl2, YbAl2
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B. N. Harmon and D. W. Lynch, Phys. Rev. B61,
10076(2000)[Optic], by using the TB-[LMTO]-ASA method.
- YbInCu4, LuInCu4
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Japan, Vol. 59, No. 9, 3299(1990)[APW][Valence transition]
- YbCu4Ag, YbCu4Au, YbCu4Pd,
LuCu4Ag
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13558(1996)
- YbN, YbP, YbAs
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P. Fulde, P. M. Oppeneer and H. Eschrig, Phys. Rev. B58,
9752(1998)[LDA+U], by using the SPR-[LMTO] method.
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No. 1, 37(1998)[LAPW][Charge-ordering][Low-carrier system][Origin of
semi-metallic behaviour][Structural phase transition]
- EuTe
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10439(1997), by using the TB-[LMTO]
method.
- Er in GaAs
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- CeRu2
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Japan, Vol. 65, No. 5, 1302(1996)[RAPW][Type-II
superconductor][Itinerant 4f electron][Fermi surface][dHvA]
- LaRu2Ge2, CeRu2Ge2
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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
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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
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Phys. Rev. B69, 094514(2004)[Unconventional
surperconductor][Without inversion center], by using the [FLAPW] method.
- Ce3Pt3Sb4,
Ce3Pt3Bi4
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the Physical Society of Japan, Vol. 62, No. 6,
2103(1993)[LAPW][Itinarant f electron]
- Tb3Ni3Sb4,
Tb3X4 (X = P, As, Sb)
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Society of Japan, Vol. 59, No. 12, 4394(1990)[APW][Semiconductor like
behavior]
- GdI2(Giant negative magnetoresistance)
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Journal of Solid State Chemistry 147, 19(1999)[Prediction], by
using the [LMTO-ASA] method.
- CeSn3
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Physical Society of Japan, Vol. 59, No. 7, 2457(1990)[RAPW][Fermi
surface][Heavy fermion]
- CeN
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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
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and O. Eriksson, Phys. Rev. B57, 2091(1998), by using the
FP-[LMTO] method.
- gamma-Ce
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Phys. Rev. Lett., Vol. 79, No. 20, 3970(1997), by using the [LMTO] with [SIC] method.
- alpha-gamma Ce
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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
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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)
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5580(2000)
- Ba, alpha-Ce, Th
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1427(1996)
- Th3Ni2B2N3
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329(2005)[WIEN2k][Possible][New superconducting][Insight]
- BaB6
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645(2000)[Narrow-band], by using the [FLAPW] method.
- EuB6
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165111(2004)[WIEN2k][LDA+U][Kondo and anti-Kondo
coupling][Local moment]
- NdB6
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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
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No. 16, 3670(2000)[LDA(GGA) + U][Ground state], by using the
[LMTO] method.
- CeNi
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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
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and W. Suski, Phys. Rev. B59, 7893(1999)[Experiment][Theory],
by using the FP-[LMTO] method.
- Os(High pressure)
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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
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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
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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)
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J. M. Wills, Phys. Rev. B61, 4093(2000)[Magnetic][X-ray], by
using the FP-[LMTO] method.
- Ni2MnSn(Heusler alloy)
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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]
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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
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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
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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)
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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
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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]
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085308(2003)[ABINIT][Born effective charge][Infrared response]
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10043(2006)[Experiment][Theory][CASTEP][VASP][Chemical
control][Layered][Absence of superconductivity]
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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
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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.
- Hydrogenated 2D monolayer LiBC
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- 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
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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
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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
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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
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726(1977), by using the [APW]
method.
- D. L. Johnson, B. N. Harmon and S. Liu, J. Chem. Phys.
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- ZrB2, TaB2
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interaction], by using the FP-[LMTO] method.
- AlB2-type transition-metal diborides
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B63, 045115(2001)[Binding], by using the TB-[LMTO]-ASA method.
- Transition-metal diborides
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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
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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
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3151(2000)[Wien97][Phonon][Elastic instability]
- ScN
- N. Takeuchi, Phys. Rev. B65,
045204(2002)[Wien97][Stability]
- GaN, ScN
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054433(2007)[WIEN2k][PWSCF][Synthetic ferromagnetic]
- NbN
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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
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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)
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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
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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)
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- 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]
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W2Cl4(NHEt)2(PMe3)2
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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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