基于第一性原理的BaTiO_3晶体电子结构和光学性质研究  

First-principle with Regard to Electronic Structures and OpticalProperties of the Perfect BaTiO_3 Single Crystal

作　　者：徐灵芝[1] 刘廷禹[1] 康玲玲[1] 程志军[1] 

机构地区：[1]上海理工大学理学院,上海200093

出　　处：《上海理工大学学报》2012年第1期71-75,共5页Journal of University of Shanghai For Science and Technology

基　　金：上海市教委优势学科资助项目(S30502)

摘　　要：应用第一性原理模拟得到了完整的压电材料BaTiO_3晶体的态密度、介电函数、吸收光谱、复折射率和复数光电导谱.计算结果表明,介电函数虚部、吸收光谱、复折射率和复数光电导谱的峰值位置存在对应关系,它们均与BaTiO_3晶体的的电子结构有关.计算结果与实验结果基本相符.The electronic structure, dielectric function, complex reflectivity index, complex conductivity and absorption spectra of the perfect BaTiO3 crystal were calculation using CASTEP codes. The calculation results indicate that the imaginary parts ofdielectric function, complex reflectivity index, complex conductivity and absorption spectra of the crystal are related to the electronic struc- ture of the crystal. The calculation results are in good agreement with the experimental results. The results will be helpful to give an insight into the essentialityof optical properties of the material and will provide the basis to further study the properties of the crystal with defects.

关 键 词：BATIO3晶体 电子结构 光学性质 模拟计算 

分 类 号：O482[理学—固体物理]