第一性原理研究BiNbO_4晶体的电子结构和光学性质  

Investigations of electronic structure and optical properties of BiNbO_4 by a first-principles

作　　者：周朝彪 冉扬强[1] 吴刚[1] 付文羽[2] 郑兴荣[2] 

机构地区：[1]西南大学物理科学与技术学院,重庆400715 [2]陇东学院电气工程学院,庆阳745000

出　　处：《原子与分子物理学报》2015年第4期669-674,共6页Journal of Atomic and Molecular Physics

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.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 relation of the optical properties of BiNbO4, such as the dielectric function, refractive index and energy - loss coefficient, with its density of states and band structure.

关 键 词：第一性原理 BINBO4 电子结构 光学性质 

分 类 号：O481[理学—固体物理] O482[理学—物理]