Structural, optical and magnetic properties of W-doped TiO2: Theory and experiment

被引：10

作者：

Gong, Chang Wei ^{[1
]}

Jiao, Jun Rong ^{[1
]}

Wang, Jia Heng ^{[1
]}

Shao, Wei ^{[1
]}

机构：

[1] Taiyuan Univ Sci & Technol, Sch Mat Sci & Technol, Taiyuan 030024, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2015年 / 457卷

基金：

中国国家自然科学基金; 新加坡国家研究基金会;

关键词：

TiO2; First principle study; Magnetic properties; Optical properties; PHOTOCATALYTIC ACTIVITY; 1ST-PRINCIPLES CALCULATIONS; THIN-FILMS; FERROMAGNETISM; FE; CO; BEHAVIOR;

D O I：

10.1016/j.physb.2014.09.045

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Based on the density functional theory method, the ab initio calculation with GGA + U was performed to investigate the electronic stmcture and properties of W-doped TiO2. The results indicated that W-doping induced ferromagnetism and shifted the absorption spectra to visible light region. The ferromagnetism derived from the spin-split of O 2p and W 5d caused by p-d orbit hybridization. Several impurity bands under the conduction band decreased the band gap. The experiment results illustrated that the ferromagnetism had occurred and the absorption spectra had a shift to visible light region in W-doped TiO2 samples. The experiment results are consistent with the calculation ones. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：140 / 143

页数：4

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