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

doi:10.1088/1674-1056/22/5/057801

	First-principle study on optical properties of N - La-codoped anatase TiO
	Wang, Qing 1; Liang, Ji-Feng 1; Zhang, Ren-Hui 2; Li, Qiang 3; J.-F., Dai
刊名	Chinese Physics B
	2013-05-01
卷号	22 期号:5
关键词	Charge density Deformation Density functional theory Dipole moment Electronic structure Lanthanum compounds Titanium dioxide Absorption edges Anatase TiO Anatase titanium dioxide Atom fractions First-principle study Plane wave Ultrasoft pseudopotentials Visible light region
ISSN号	16741056
DOI	10.1088/1674-1056/22/5/057801
英文摘要	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. © 2013 Chinese Physical Society and IOP Publishing Ltd.
WOS研究方向	Physics
语种	英语
出版者	Institute of Physics Publishing
WOS记录号	WOS:000319498300086
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/113745]
专题	能源与动力工程学院
作者单位	1.School of Science, Lanzhou University of Technology, Lanzhou 730050, China; 2.State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China; 3.Sichuan Provincial Key Laboratory of Computational Physics, Yibin University, Yibin 644000, China
推荐引用方式 GB/T 7714	Wang, Qing,Liang, Ji-Feng,Zhang, Ren-Hui,et al. First-principle study on optical properties of N - La-codoped anatase TiO[J]. Chinese Physics B,2013,22(5).
APA	Wang, Qing,Liang, Ji-Feng,Zhang, Ren-Hui,Li, Qiang,&J.-F., Dai.(2013).First-principle study on optical properties of N - La-codoped anatase TiO.Chinese Physics B,22(5).
MLA	Wang, Qing,et al."First-principle study on optical properties of N - La-codoped anatase TiO".Chinese Physics B 22.5(2013).