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 Qing1 ; Liang Ji-Feng 1; Zhang Ren-Hui 2; Li Qiang 3; Dai Jian-Feng1
	2013-05-01
发表期刊	Chinese Physics B
ISSN	16741056
卷号	22 期号:5
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.
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
DOI	10.1088/1674-1056/22/5/057801
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000319498300086
出版者	Institute of Physics Publishing
EI入藏号	20132216370297
EI主题词	Optical properties
EI分类号	482.2 Minerals - 701.1 Electricity: Basic Concepts and Phenomena - 741.1 Light/Optics - 801.4 Physical Chemistry - 804.2 Inorganic Compounds - 922.1 Probability Theory
来源库	Compendex
分类代码	701.1 Electricity: Basic Concepts and Phenomena - 741.1 Light/Optics - 801.4 Physical Chemistry - 804.2 Inorganic Compounds - 922.1 Probability Theory
引用统计	被引频次：15[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/113745
专题	能源与动力工程学院理学院
通讯作者	Wang Qing
作者单位	1.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China; 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China; 3.Yibin Univ, Sichuan Prov Key Lab Computat Phys, Yibin 644000, Peoples R China
第一作者单位	理学院
通讯作者单位	理学院
第一作者的第一单位	理学院
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,&Dai Jian-Feng.(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).