A first-principles study of the magnetic properties in boron-doped ZnO

doi:10.1088/1674-1056/21/4/047504

中国物理B ›› 2012, Vol. 21 ›› Issue (4): 47504-047504.doi: 10.1088/1674-1056/21/4/047504

徐晓光,杨海龄,吴勇,张德林,姜勇

收稿日期:2011-11-24 修回日期:2011-12-21 出版日期:2012-02-29 发布日期:2012-02-29
通讯作者: 姜勇,yjiang@ustb.edu.cn E-mail:yjiang@ustb.edu.cn

A first-principles study of the magnetic properties in boron-doped ZnO

Xu Xiao-Guang(徐晓光), Yang Hai-Ling(杨海龄), Wu Yong(吴勇), Zhang De-Lin(张德林), and Jiang Yong(姜勇)^†

State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

Received:2011-11-24 Revised:2011-12-21 Online:2012-02-29 Published:2012-02-29
Contact: Jiang Yong,yjiang@ustb.edu.cn E-mail:yjiang@ustb.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 50831002, 50971025, 51071022, and 11174031), Beijing Nova Program, China (Grant No. 2011031), Beijing Natural Science Foundation, China (Grant No. 2102032), and the National Basic Research Program of China (Grant No. 2012CB932702).

摘要/Abstract

Abstract: First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Zn_1-xB_xO (0 < x < 1) systems. The nearest oxygen atoms coordinated with the B–Zn vacancy
pair show a few hole states in the 2p orbitals and induce magnetic moments. However, the configuration of two boron
atoms inducing one Zn vacancy is nonmagnetic, with a lower formation energy than that of the B–Zn vacancy pair.
This explains the difference between the theoretical and experimental magnetic moments.

Key words: diluted magnetic semiconductors, ZnO, doping

中图分类号: (Magnetic semiconductors)

75.50.Pp

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

徐晓光, 杨海龄, 吴勇, 张德林, 姜勇. [J]. 中国物理B, 2012, 21(4): 47504-047504.

Xu Xiao-Guang(徐晓光), Yang Hai-Ling(杨海龄), Wu Yong(吴勇), Zhang De-Lin(张德林), and Jiang Yong(姜勇) . A first-principles study of the magnetic properties in boron-doped ZnO[J]. Chin. Phys. B, 2012, 21(4): 47504-047504.

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A first-principles study of the magnetic properties in boron-doped ZnO

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