广西工学院学报2012，Vol.23Issue(2)：7-13,7.
反钙钛矿晶体Sc3AlN电子结构和光学性质的第一性原理研究
First-principles calculation on the electronic structure and optical properties of the cubic inverse perovskite Sc3AlN
摘要
Abstract
The electronic structure and optical properties of the cubic inverse perovskite Sc3AlN have been calculated by using the first-principle density function theory molecular dynamics method. The results of band structure show that Sc3AlN is a conductor material. The complex dielectric functions, refractive index, reflection spectra, absorption spectra, optical conductivity and energy loss function of Sc3AlN are analyzed in terms of calculated band structure and density of state. The conduction band of Sc3AlN is mainly composed of Sc 3d, 4s and the valence bands is composed of the Al 2s, 2p and N 2p. The static dielectric function ε （0）=22.1, the reflectivity n（0）=4.7.关键词
Sc3AlN/第一原理/电子结构/光学性质Key words
Sc3AlN/first-principles/electronic structure/optical properties分类
物理学引用本文复制引用
何卫中,方志杰..反钙钛矿晶体Sc3AlN电子结构和光学性质的第一性原理研究[J].广西工学院学报,2012,23(2):7-13,7.基金项目
国家自然科学基金 （）
广西理工科学实验中心经费 （）
广西教育厅科研项目（200103YB102）资助. （）
