Density functional studies of the magnetic properties in nitrogen doped TiO2

被引：57

作者：

Yang, Kesong ^{[1
]}

Dai, Ying ^{[1
]}

Huang, Baibiao ^{[1
]}

Whangbo, Myung-Hwan ^{[2
]}

机构：

[1] Shandong Univ, State Key Lab Crystal Mat, Sch Phys, Jinan 250100, Peoples R China

[2] N Carolina State Univ, Dept Chem, Raleigh, NC 27695 USA

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 481卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; FERROMAGNETISM;

D O I：

10.1016/j.cplett.2009.09.050

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ferromagnetic and antiferromagnetic states of anatase and rutile TiO2 doped with N atoms at oxygen sites were investigated by density functional theory calculations for a number of model N-doped TiO2 structures. The each N dopant at an O site exists as an N2- ion with net spin moment of 1.0 mu(B). In general, the spin exchange coupling between the spin moments of two N dopants is strong when the two dopants are coordinated to a common Ti atom, and whether the coupling between the two N atoms is ferromagnetic or antiferromagnetic in such a case depends on the angle N-Ti-N angle. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：99 / 102

页数：4

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