摘要
基于密度泛函理论体系下的广义梯度近似,利用第一性原理方法研究了BaZrO3和CaZrO3的电子结构和光学性质.计算结果表明,BaZrO3的晶格常数为4.234°A,间隙为3.144eV,CaZrO3的晶格常数为4.144°A,间隙为3.307eV.计算了这两种材料的光学性质,其两者的光学性质存在一定的相似性和差异性,基于两者的结构对光学性质进行了解释.
The electronic structures and optical properties of BaZrO3 and CaZrO3 have been investigated by the first-principles method based on the density function theory with the generalized gradient approximation.The calculated results show that the crystal lattice constant of BaZrO3 is 4.234？A and its indirect-band-gap is 3.144？eV.The crystal lattice constant of CaZrO3 is 4.144？A.〗 and its indirect-band-gap is 3.307？eV.Optical properties of these two materials were calculated,the optical properties of both there are some similarities and differences also the optical properties were explained based on the structure of both.Hope that the results of this study provide guidance for future experiments.
出处
《淮阴师范学院学报（自然科学版）》
CAS
2013年第1期42-46,共5页
Journal of Huaiyin Teachers College;Natural Science Edition
基金
宿迁市科技计划指导性项目(Z2010016)
关键词
电子结构
光学性质
相似性和差异性
electronic properties
optical properties
similarities and differences
