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

Mu Gu | Zendy; Lin Ling | Zendy; Bo Liu | Zendy; Xiaolin Liu | Zendy; Shiming Huang | Zendy; Ni Chen | Zendy

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

Author(s) -

Mu Gu,

Lin Ling,

Bo Liu,

Xiaolin Liu,

Shiming Huang,

Ni Chen

Publication year - 2010

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.59.2836

Subject(s) - pseudopotential , electronic band structure , physics , electronic structure , electron , condensed matter physics , conduction band , coulomb , quasi fermi level , atomic physics , first principle , density functional theory , quantum mechanics

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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