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The electronic structure of M’ type GdTaO4 is studied by first-principle pseudopotential calculation within the frame of density-functional theory. The calculated band structure of M’-GdTaO4 revealed that the top of the valence band is dominated by O-2p and the bottom of the conduction band is dominated by e orbits of Ta-5d. The spin-up and spin-down electrons of Gd-4f are located at 627 eV below the top of the valence band and at 301 eV above the bottom of the conduction band when on-site Coulomb interaction Ueff=8 eV is applied. The calculated refraction index of M’-GdTaO4 is 224 which is in good agreement with the result abtained from the Gladstone-Dale relation.
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Keywords:
- M’ type GdTaO4 /
- first-principle calculation /
- band structure /
- density of states
[1] ［1］Liu G K, Bernard J 2005 Spectroscopic Properties of Rare Earths in Optical Materials (Beijing:Tsinghua University Press) p504
[2] ［2］Liu B, Han K, Liu X L, Gu M, Huang S M, Ni C, Qi A M, Zhang G B 2007 Solid State Commun. 144 484
[3] ［3］Li B, Gu Z N 2000 J. Mater. Sci. 35 1139
[4] ［4］Gu M, Xiao L H, Liu X L, Zhang R, Liu B J, Xu X 2006 J. Alloys Compd. 426 390
[5] ［5］Liu X L, Xu X, Gu M, Xiao L H, Han K, Zhang R 2007 Appl. Surf. Sci. 253 4344
[6] ［6］Keller C 1962 Z.Anorg.Allg.Chem. 318 89
[7] ［7］Ingo H, Falk L, Tanja N, Steffen F M, Helge M B, Thomas S 2005 Z. Anorg. Allg. Chem. 631 2377
[8] ［8］Wolten G M 1967 Acta Crystallogr. 23 938
[9] ［9］Kern W 1978 Radio Corp. Am. Rev. 39 278
[10] ］Brixner L H, Chen H Y 1983 J. Electrochem. Soc. 130 2435
[11] ］Trunov V K, Kinzhibalo L N, Efremov V A, Krongauz V G 1981 Donklady Akademii Nauk SSR 260 103
[12] ］Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[13] ］Kresse G, Joubert J 1999 Phys. Rev. B 59 1758
[14] ］Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] ］Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys. Condens. Matt. 9 767
[16] ］Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943
[17] ］Melissa P, Jurgen H, Martijn M 2006 J. Phys. Condens. Matt. 18 7021
[18] ］Zhang J H, Liu G, Gu F, Liu L J, Liu M 2006 Acta Phys. Sin. 55 2928 ( in Chinese) ［张加宏、 刘甦、顾芳、杨丽娟、刘楣 2006 55 2928］
[19] ］Efthimios K 2007 Atomic and Electronic Structure of Solids (Beijing：World Book Publishing Company） p241
[20] ］Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21] ］Antonov V N, Harmon B N, Yaresko A N, Shpak A P 2007 Phys. Rev. B 75 184422
[22] ］Hajime Y, Tadashi F, Takayuki M, Yoshiki T, Shin I, Shigemass S, Li D X, Takashi S 1996 J. Phys. Soc. Jpn. 65 1000
[23] ］Pidol L, Viana B, Galtayries A, Dorenbos P 2005 Phys. Rev. B 72 125110
[24] ］Blasse G, Bril A 1970 J. Lumin. 3 109
[25] ］Blasse G, Brixner L H 1990 Chem. Phys. Lett. 173 409
[26] ］Blasse G, Dirksen G J 1994 J. Alloys Compd. 209 1
[27] ］Hyuniu C, Kijeong K, Yong S C, Eunjeong I, Youngmin C, Jin O B, Sang J M 2004 Chem. Phys. Lett. 398 449
[28] ］Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 ( in Chinese) ［徐新发、邵晓红 2009 58 1908
[29] ］Shigenori M, Kenji O, Hiroyuki N, Masao A, Kenkichiro K 2003 J. Phys. Chem. Solids 64 2417
[30] ］Blasse C, Grabmaier B C 1994 Luminescent Materials (Germany: Springer-Verlag Berdelberg) p53
[31] ］Gajos M, Hummer K, Kresse G, Furmuller J, Bechstedt F 2006 Phys. Rev. B 73 045112
[32] ］Zhang J H, Ding J W, Lu Z H 2009 Acta Phys. Sin. 58 1901 (in Chinese) ［张计划、丁建文、卢章辉 2009 58 1901］
[33] ］Karazhanov S Z, Ravindran P, Kjekshus A, Fjellvag H, Svensson B G 2007 Phys. Rev. B 75 155104
[34] ］Mandarino J A 1976 Can. Mineral. 14 498
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[1] ［1］Liu G K, Bernard J 2005 Spectroscopic Properties of Rare Earths in Optical Materials (Beijing:Tsinghua University Press) p504
[2] ［2］Liu B, Han K, Liu X L, Gu M, Huang S M, Ni C, Qi A M, Zhang G B 2007 Solid State Commun. 144 484
[3] ［3］Li B, Gu Z N 2000 J. Mater. Sci. 35 1139
[4] ［4］Gu M, Xiao L H, Liu X L, Zhang R, Liu B J, Xu X 2006 J. Alloys Compd. 426 390
[5] ［5］Liu X L, Xu X, Gu M, Xiao L H, Han K, Zhang R 2007 Appl. Surf. Sci. 253 4344
[6] ［6］Keller C 1962 Z.Anorg.Allg.Chem. 318 89
[7] ［7］Ingo H, Falk L, Tanja N, Steffen F M, Helge M B, Thomas S 2005 Z. Anorg. Allg. Chem. 631 2377
[8] ［8］Wolten G M 1967 Acta Crystallogr. 23 938
[9] ［9］Kern W 1978 Radio Corp. Am. Rev. 39 278
[10] ］Brixner L H, Chen H Y 1983 J. Electrochem. Soc. 130 2435
[11] ］Trunov V K, Kinzhibalo L N, Efremov V A, Krongauz V G 1981 Donklady Akademii Nauk SSR 260 103
[12] ］Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[13] ］Kresse G, Joubert J 1999 Phys. Rev. B 59 1758
[14] ］Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] ］Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys. Condens. Matt. 9 767
[16] ］Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943
[17] ］Melissa P, Jurgen H, Martijn M 2006 J. Phys. Condens. Matt. 18 7021
[18] ］Zhang J H, Liu G, Gu F, Liu L J, Liu M 2006 Acta Phys. Sin. 55 2928 ( in Chinese) ［张加宏、 刘甦、顾芳、杨丽娟、刘楣 2006 55 2928］
[19] ］Efthimios K 2007 Atomic and Electronic Structure of Solids (Beijing：World Book Publishing Company） p241
[20] ］Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21] ］Antonov V N, Harmon B N, Yaresko A N, Shpak A P 2007 Phys. Rev. B 75 184422
[22] ］Hajime Y, Tadashi F, Takayuki M, Yoshiki T, Shin I, Shigemass S, Li D X, Takashi S 1996 J. Phys. Soc. Jpn. 65 1000
[23] ］Pidol L, Viana B, Galtayries A, Dorenbos P 2005 Phys. Rev. B 72 125110
[24] ］Blasse G, Bril A 1970 J. Lumin. 3 109
[25] ］Blasse G, Brixner L H 1990 Chem. Phys. Lett. 173 409
[26] ］Blasse G, Dirksen G J 1994 J. Alloys Compd. 209 1
[27] ］Hyuniu C, Kijeong K, Yong S C, Eunjeong I, Youngmin C, Jin O B, Sang J M 2004 Chem. Phys. Lett. 398 449
[28] ］Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 ( in Chinese) ［徐新发、邵晓红 2009 58 1908
[29] ］Shigenori M, Kenji O, Hiroyuki N, Masao A, Kenkichiro K 2003 J. Phys. Chem. Solids 64 2417
[30] ］Blasse C, Grabmaier B C 1994 Luminescent Materials (Germany: Springer-Verlag Berdelberg) p53
[31] ］Gajos M, Hummer K, Kresse G, Furmuller J, Bechstedt F 2006 Phys. Rev. B 73 045112
[32] ］Zhang J H, Ding J W, Lu Z H 2009 Acta Phys. Sin. 58 1901 (in Chinese) ［张计划、丁建文、卢章辉 2009 58 1901］
[33] ］Karazhanov S Z, Ravindran P, Kjekshus A, Fjellvag H, Svensson B G 2007 Phys. Rev. B 75 155104
[34] ］Mandarino J A 1976 Can. Mineral. 14 498
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