铌掺杂钛酸钡的电子结构与光学特性的第一性原理计算  

First Principles Calculation of BaTiO_3 Doped with Nb of Electronic Structure and Optical Properties

作　　者：张航[1] 彭彩云[1] 马梅[1] 张文蕾[1] 张晓旭[1] 容婧婧 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2期47-51,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：基于第一性原理密度泛函理论框架下的平面波超软赝势计算方法,计算了铌(Nb)掺杂钛酸钡的电子结构和光学性质,并进行了分析.计算结果表明:与掺杂前的钛酸钡结构相比,电子结构方面,Nb掺杂后,费米能级穿过导带,使材料具有n型半导体的特性.从态密度图中可以得出,在费米能级附近的态密度主要由稀土元素贡献.光学性质方面,随着Nb的掺杂浓度的增加,静折射率增大,有效地增强了BTO对光的吸收,提高了其光电转换效率;从能量损失中看出掺杂后能量损失谱峰出现红移现象.Based on first principles under the framework of density functional theory, the calculation method of plane wave super soft constraint potential is calculated by niobium （Nb） doped BTO electronic structure and optical properties, and is analyzed. The calculation results show that, compared with the pre doped barium titanate struc- ture, in terms of the electronic structure and Nb doping, the Fermi level goes through the conduction band, so that the material has the characteristics of n-type semiconductor. From the density of states can be obtained, in the den- sity of state near the Fermi level is mainly comprsed of rare earth elements tribute offer; optical properties, with the doping of Nb, the refractive index increases, effectively enhances the BTO to light absorption, can improve the pho- toelectric conversion efficiency; from the energy loss seen after doping energy loss peak red shift phenomenon.

关 键 词：第一性原理 BATIO3 电子结构 光学性质 

分 类 号：O175.8[理学—数学]