Fist-principle calculation for electronic structure of M''-GdTaO_4
M''型GdTaO_4电子结构的第一性原理研究

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 interactio...