Density functional theory study of nitrogen-induced magnetism in rutile TiO2

被引：3

作者：

Liu, Qi-Jun ^{[1
,2
]}

Liu, Zheng-Tang ^{[3
]}

机构：

[1] Southwest Jiaotong Univ, Sch Phys Sci & Technol, Key Lab Adv Technol Mat, Minist Educ China, Chengdu 610031, Peoples R China

[2] Southwest Jiaotong Univ, Bond & Band Engn Grp, Sichuan Prov Key Lab Univ High Pressure Sci & Tec, Chengdu 610031, Peoples R China

[3] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China

来源：

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2016年 / 41卷

基金：

中国国家自然科学基金;

关键词：

Density-functional theory; Ferromagnetism; N-doping; pi-bonding; ROOM-TEMPERATURE FERROMAGNETISM; BULK ANATASE TIO2; PHOTOCATALYTIC ACTIVITY; ELECTRONIC-STRUCTURE; 1ST PRINCIPLES; 1ST-PRINCIPLES; ABSORPTION;

D O I：

10.1016/j.mssp.2015.09.014

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

We have investigated the structural, electronic, magnetic properties and chemical bonding of N-doped rutile TiO2 by a first-principles ultrasoft pseudopotential of the plane-wave within the density-functional theory (DFT). We find the polarized holes above the Fermi level by 1.058 eV, indicating that the magnetic coupling is mediated by the deep hole doping. The asymmetrical spin of N-2p states are mainly responsible for the origin of the ferromagnetism. The polarized holes from the N 2p(pi) and the Ti 3d (E-g + B-2g) in D-4h induce the pi bonding. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：257 / 260

页数：4

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