【摘要】 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.更多还原

【Abstract】 The electronic structures and optical properties of Bi Nb O4 have been studied by using the plane wave pseudo- potential method based on density function theory. The investigations show that Bi Nb O4 is a semiconductor with a direct band gap of 2. 74 e V; the top of valence band is mainly carried out by O- 2p states and Bi- 6s states; while the bottom of conduction band is mainly made up by Nb- 4d states. The analysis also reveal the relation of the optical properties of Bi Nb O4,such as the dielectric function,refractive index and energy- loss coefficient,with its density of states and band structure.更多还原