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

被引：0

作者：

王青 ^{[1
]}

梁纪锋 ^{[1
]}

张仁辉 ^{[2
]}

李强 ^{[3
]}

戴剑锋 ^{[1
]}

机构：

[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

来源：

ChinesePhysicsB | 2013年 / 22卷 / 05期

关键词：

optical property; first-principle study; electronic structure; deformation charge density;

D O I：

暂无

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

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.

引用

页码：523 / 526

页数：4