Sc_2O_3电子结构和光学性质的第一性原理研究  

First-principles calculation for electronic structure and optical properties of Sc_2O_3

作　　者：林琳[1] 包秀丽[2] 

机构地区：[1]内蒙古工业大学理学院物理系,呼和浩特010051 [2]长江师范学院凝聚态物理研究所,重庆408100

出　　处：《原子与分子物理学报》2013年第2期305-310,共6页Journal of Atomic and Molecular Physics

基　　金：内蒙古工业大学校基金(X2012021)

摘　　要：本文基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,研究了Sc2O3的电子结构、态密度和光学性质.计算结果表明:Sc2O3是一种直接带隙半导体,其能带宽度为3.79eV,价带顶部主要由O的2p和Sc的3p3d杂化而成,导带主要由Sc的3d和O的2p构成.同时,文中也分析了Sc2O3的介电函数、折射率、光电导率和吸收谱等光学性质.计算得到静态介电常数ε1(0)=1.57,折射率n0=1.25,在紫外区有较大的吸收系数.The band structure, density of states and optical properties of Sc2 O3 were optimized by means of plane wave pseudo-potential method （PWP） with generalized gradient approximation（GGA）. The re- sults show that Sc2O3 is a semiconductor with a direct band gap of 3.79eV, the top of valence band is mainly composed of the density of states of O 2p and Sc 3p3d electrons, while the conduction band is mainly composed of the density of states of Sc 3d and O 2p electrons. The optical properties of Sc2O3 such as dielectric function, refractivity, photoconductivity and absorption spectrum have been analyzed based on energy band and density of states. The static dielectric constant ε1 （0） is estimated to be 1.57 and the reflectivity no is estimated to be 1.25, the greater absorption coefficient is in the ultraviolet re- gion.

关 键 词：Sc2O3 电子结构 光学性质 第一性原理 

分 类 号：O641[理学—物理化学] O647[理学—化学]