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

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

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.

Keywords: diluted magnetic semiconductors ZnO doping

Received: 24 November 2011
Revised: 21 December 2011
Accepted manuscript online:

PACS:	75.50.Pp	(Magnetic semiconductors)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: 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).

Corresponding Authors: Jiang Yong,yjiang@ustb.edu.cn
E-mail: yjiang@ustb.edu.cn

Cite this article:

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 2012 Chin. Phys. B 21 047504

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

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