First-principle study on optical properties of N-La-codoped anatase TiO  

作　　者：王青 梁纪锋 张仁辉 李强 戴剑锋 

机构地区：[1]School of Science,Lanzhou University of Technology [2]State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences [3]Sichuan Provincial Key Laboratory of Computational Physics,Yibin University

出　　处：《Chinese Physics B》2013年第5期519-522,共4页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 50873047)

摘　　要：The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide （TiO2） are studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory （DFT）. The optical properties of two-ion-doped TiO2 are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO2, a smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO2 models redshift to the visible-light region.The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide （TiO2） are studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory （DFT）. The optical properties of two-ion-doped TiO2 are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO2, a smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO2 models redshift to the visible-light region.

关 键 词：optical property first-principle study electronic structure deformation charge density 

分 类 号：O469[理学—凝聚态物理]