Sc2O3电子结构和光学性质的第一性原理研究

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 ，折射率n0=1.25，在紫外区有较大的吸收系数.

First-principles calculation for electronic structure

The band structure, density of states and optical properties of Sc2O3 were optimized by means of plane wave pseudo-potential method (PWP) with generalized gradient approximation(GGA). The results 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 is estimated to be 1.57 and the reflectivity n0 is estimated to be 2.48, the greater absorption coefficient is in the ultraviolet region.