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M’型GdTaO4电子结构的第一性原理研究

顾牡 林玲 刘波 刘小林 黄世明 倪晨

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M’型GdTaO4电子结构的第一性原理研究

顾牡, 林玲, 刘波, 刘小林, 黄世明, 倪晨

Fist-principle calculation for electronic structure of M’-GdTaO4

Gu Mu, Lin Ling, Liu Bo, Liu Xiao-Lin, Huang Shi-Ming, Ni Chen
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  • 运用基于密度泛函理论的赝势平面波方法计算了M’型GdTaO4的电子结构.结果表明:M’型GdTaO4价带顶主要由O-2p电子构成,导带底由Ta-5d的e轨道电子构成;当Ueff=8 eV时,自旋向上和自旋向下的Gd-4f电子分别局域于价带顶以下627 eV和导带底以上301 eV处;计算得到M’型GdTaO4的折射率为224,与应用半经验的Gladstone-Dale关系得到的结果符合得很好.
    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 627 eV below the top of the valence band and at 301 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 224 which is in good agreement with the result abtained from the Gladstone-Dale relation.
    • 基金项目: 国家自然科学基金(批准号:50672068, 10875085)资助的课题.
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    ]Hyuniu C, Kijeong K, Yong S C, Eunjeong I, Youngmin C, Jin O B, Sang J M 2004 Chem. Phys. Lett. 398 449

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    ]Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 ( in Chinese) [徐新发、邵晓红 2009 物理学报 58 1908

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    ]Mandarino J A 1976 Can. Mineral. 14 498

  • [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 物理学报 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 物理学报 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 物理学报 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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出版历程
  • 收稿日期:  2009-06-05
  • 修回日期:  2009-08-17
  • 刊出日期:  2010-02-05

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