搜索

x
中国物理学会期刊

M’型GdTaO4电子结构的第一性原理研究

CSTR: 32037.14.aps.59.2836

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

CSTR: 32037.14.aps.59.2836
PDF
导出引用
  • 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.

     

    目录

    /

    返回文章
    返回