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此文用密度泛函理论的平面波赝势方法研究Bi Nb O4的电子结构和光学性质.获得了Bi Nb O4是一种禁带宽度为2.74 e V的直接带隙半导体,价带顶主要是由O-2p态与Bi-6s态杂化而成,而导带底主要是由Nb-4d态构成等有益结果;还分析得出介电函数、复折射率、能量损失等光学性质与电子态密度、能带结构存在内在的联系.
In this paper, the electron structure and optical properties of Bi Nb O4 are studied by the plane wave pseudopotential method of density functional theory. The obtained Bi Nb O4 is a direct band gap semiconductor with a forbidden band width of 2.74 eV. The valence band mainly consists of O-2p state and the Bi-6s state hybridization, while the bottom of the conduction band is mainly constituted by the Nb-4d state and other beneficial results; also analyzed the dielectric function, complex refractive index, energy loss and other optical properties and electronic states Density, band structure, there is an inherent relationship.