Fe、La掺杂LiNbO3电子结构和光学性质的第一性原理  

First-principles of electronic structures and optical properties of Fe and La doped LiNbO3

作　　者：林龙[1,2] 陈瑞欣 黄敬涛 余伟阳 祝令豪 王朋涛 徐永豪 李立新 郭艳 张战营[1] LIN Long;CHEN Rui-xin;HUANG Jing-tao;YU Wei-yang;ZHU Ling-hao;WANG Peng-tao;XU Yong-hao;LI Li-xin;GUO Yan;ZHANG Zhan-ying(Cultivating Base for Key Laboratory of Environment-Friendly Inorganic Materials in Henan Province,School of Materials Science and Engineering,Henan Polytechnic University,Jiaozuo 454000,China;School of Mathematics and Informatics,Henan Polytechnic University,Jiaozuo 454000,China;School of Physics and Electronic Information Engineering,Henan Polytechnic University,Jiaozuo 454000,China;School of Materials Science and Engineering,Henan Polytechnic University,Jiaozuo 454000,China)

机构地区：[1]河南理工大学材料科学与工程学院环境友好型无机材料重点实验室培育基地,焦作454000 [2]河南理工大学数学与信息科学学院,焦作454000 [3]河南理工大学物理与电子信息学院,焦作454000 [4]河南理工大学材料科学与工程学院,焦作454000

出　　处：《中国有色金属学报》2020年第10期2369-2378,共10页The Chinese Journal of Nonferrous Metals

基　　金：国家自然科学基金资助项目(U1704255,11804081,21303041);河南省自然科学基金资助项目(182102210305)。

摘　　要：采用基于密度泛函理论的第一性原理平面波赝势方法,研究本征LiNbO3晶体以及Fe、La掺杂LiNbO3的电子结构及光学性质。计算LiNbO3晶体在不同掺杂体系下的折射率、反射率、吸收函数、能量损失谱以及光电导率等光学性质。结果表明:本征LiNbO3晶体没有磁性,但可以通过Fe原子的诱导产生自旋极化。Fe掺杂LiNbO3体系产生的总磁矩为8.54μB,其主要是由Fe的3d轨道自旋极化引起的,而Fe原子提供的磁矩为3.40μB。掺杂原子可以有效调控LiNbO3晶体的电子结构和光学性质,为改善LiNbO3晶体的性能提供了可靠的理论依据。The electronic structures and optical properties of pure and Fe,La doped lithium niobate crystals(Fe,La:LiNbO3)were studied by first-principles methods based on density functional theory(DFT).Moreover,the refractive index,the reflectivity,absorption function,energy loss function and the conductivity of optical properties in different doped LiNbO3 crystals were calculated by CASTEP.The calculated results show that intrinsic LiNbO3 has no magnetic properties.However,Fe doped LiNbO3 can induce spin-polarization.The total magnetism of Fe doped LiNbO3 is 8.54μB,which is attributed to the spin-polarization of 3d orbital of Fe,and the magnetism of Fe atom is 3.40μB.The electronic structures and optical properties of LiNbO3 can be effectively modulated by the doped atoms,which provides a reliable support in theory for further applications of lithium niobate crystal with different doped atoms.

关 键 词：电子结构 光学性质 磁性 第一性原理 LINBO3 

分 类 号：O562.1[理学—原子与分子物理]