铁电体Ba_(1-x)Sn_xTiO_3的电子结构及光学性能的第一性原理研究  

Study on Electronic Structure and Optical Properties Ferroelectrics Ba_(1-x)Sn_xTiO_3 by the first Principles

作　　者：马兰[1] 容婧婧 彭彩云[1] 张航[1] 马梅[1] 张文蕾[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4期30-34,共5页Journal of Yili Normal University：Natural Science Edition

基　　金：伊犁师范学院重点项目(2016)

摘　　要：利用第一性原理密度泛函理论,计算了不同浓度Sn掺杂BaTiO_3的电子结构和光学性质.计算结果表明,掺杂Sn元素后,体系的禁带宽度减小,能态密度向低能方向移动,费米能级进入价带,体现出p型半导体的特征.在光学性质上,与未掺杂的BaTiO_3相比,掺杂后体系静折射率和静态介电常数减小;能量损失峰明显往低能区移动,且随着掺杂浓度的增大能量损失强度也有所增加.By using the first principles density functional theory, we caculated the electronic structure and optical properties of the different concentration Sn doping BaTiO3. The results show that after the doping of Sn element, the forbidden band width reduces and the density of states move to the direction of low energy, the Fermi level goes into the valence band, the system shows the characteristics of p type semiconductor. On the optical properties, we compared it with the system that no doping BaTiO3, after Sn doping BaTiO3, the static refractive index and the static dielectric constant of the system decrease; the energy loss peak moves to the low energy area obviously, and with the increase of the doping concentration, the energy loss intensity has increased.

关 键 词：BATIO3 第一性原理 能带 态密度 介电函数 折射率 能量损失 

分 类 号：TN304.2[电子电信—物理电子学]