第一性原理研究BiNbO4晶体的电子结构和光学性质

摘要

The electronic structures and optical properties of BiNbO4 have been studied by using the plane wave pseudo-potential method based on density function theory.The investigations show that BiNbO4 is a semiconduc-tor with a direct band gap of 2.74 eV;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 re-lation of the optical properties of BiNbO4 , such as the dielectric function, refractive index and energy-loss coef-ficient, with its density of states and band structure.%此文用密度泛函理论的平面波赝势方法研究BiNbO4的电子结构和光学性质．获得了BiNbO4是一种禁带宽度为2．74 eV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－4 d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．