Open AccessFist-principle calculation for electronic structure of M’-GdTaO4
Author(s) -
Ming Gu,
Ling Lin,
Bo Liu,
Xiaolin Liu,
Shiming Huang,
Chen Ni
Publication year - 2010
Publication title -
wuli xuebao
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.