Zn掺杂BaTiO3的电子结构及光学性能的第一性原理研究  

Study of the First-principle of Electronic Structure and Optical Properties of Zn Doped BaTiO_3

作　　者：彭彩云[1] 张航[1] 张文蕾[1] 马兰[1] 雷博程[1] 张丽丽[1,2] 

机构地区：[1]伊犁师范学院物理科学与技术学院,新疆凝聚态相变与微结构实验室,新疆伊宁835000 [2]南京大学物理学院,国家固体微结构重点实验室,江苏南京210093

出　　处：《伊犁师范学院学报（自然科学版）》2016年第3期28-32,共5页Journal of Yili Normal University：Natural Science Edition

基　　金：伊犁师范学院一般项目(2013YSYB16)

摘　　要：利用第一性原理密度泛函理论,计算了不同浓度Zn掺杂BaTiO_3的电子结构和光学性质.计算结果表明:掺杂Zn后,禁带宽度减小,跃迁类型仍为间接跃迁,体系价带顶向高能方向移动,费米能级穿过了价带,体现出p型半导体的特征.在光学性质上,介电函数虚部在低能端出现新的波峰;无入射光情况下的纯BaTiO_3静态介电常数值为4.902,掺杂Zn后,静态介电常数明显增加.Using the first-principles density functional theory,different concentrations were calculated electron-ic structures and optical properties of Zn-doped BaTiO_3.Results showed that the doped Zn elements,band-width ofthe system decrease,still for indirect transition,transition type system to the top of valence band to high-energy di-rection,Fermi energy level into the valence band,reflecting the characteristics of p-type semiconductor.On the op-tical properties,dielectric function imaginary part at the low end the emergence of the new wave;no pure BaTiO_3un-der static dielectric constant values of incident light was 4.902.After doped Zn,the static dielectric constant in-creased significantly.

关 键 词：BATIO3 Zn 第一性原理 能带 态密度 介电函数 

分 类 号：O485[理学—固体物理]