Y掺杂BaTiO_3的电子结构及光学性质的第一性原理研究  

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

作　　者：彭彩云[1] 马梅[1] 马兰[1] 张航[1] 张文蕾[1] 容婧婧 钱尉 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1期39-43,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Y掺杂Ba Ti O3的电子结构和光学性质.计算结果表明:掺杂Y元素后,体系的禁带宽度增大,能态密度向低能方向移动,费米能级进入导带,体现出n型半导体的特征,改善了Ba Ti O3的导电性.在光学性质上,无入射光情况下的纯Ba Ti O3静态介电常数值为4.69,掺杂后静态介电常数改变比较大,尤其是高浓度掺杂后远远大于纯Ba Ti O3,这意味着其可能是一种新的介电材料.掺杂后,体系的能量损失峰明显向低能区移动,随着掺杂浓度的增大,能量损失强度也有所增加.Using the first-principles density functional theory, different concentrations were calculated electron-ic structures and optical properties of y-doped Ba Ti O3. Results showed that the doped y-element, band-width ofthe system increases, moving to the low energy density of States, Fermi energy level into the conduction band, re-flecting the characteristics of n-type semiconductor, improving the conductivity of Ba Ti O3. On the optical proper-ties, no pure Ba Ti O3 under static dielectric constant values of incident light was 4.69, static dielectric constantchange after doping, especially through the high concentration of doping than pure Ba Ti O3, which means it may be anew type of dielectric material. Doping system of energy loss peaks move significantly to the low energy region, withincreasing doping concentration, loss of energy intensity also increased.

关 键 词：BATIO3 第一性原理 能带 态密度 介电函数 能量损失 

分 类 号：TQ174[化学工程—陶瓷工业]