First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe

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	First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe
	S. W. Fan; L. J. Ding; Z. L. Wang; K. L. Yao
	2012
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	152 期号:16 页码:1551-1555
摘要	Using the full-potential linearized augmented plane wave method with generalized gradient approximation, the magnetic properties and the electronic structure of the boron-doped ZnSe (zinc blende phase) are investigated. Spin polarization calculations show the magnetic moment of the 64-atoms supercell containing one B-se (B-zn) is 3.00 (0.015)mu(B). The density of states indicates the magnetic moments of the B-se doped configuration mainly come from the doped boron atoms and a few from its neighboring zinc atoms. The ferromagnetic and antiferromagnetic calculations for several doped configurations suggest B-se could induce stable ferromagnetic ground state in ZnSe hosts and ferromagnetic couplings exist between the doped boron atoms. Electronic structures show that B-se is p-type ferromagnetic semiconductor and hole-mediated double exchange is responsible for the ferromagnetism, while the B-zn doped configuration is n-type semiconductor. Relative shallow acceptor and donor levels indicate boron-doped ZnSe is ionized easily at working temperatures. (C) 2012 Elsevier Ltd. All rights reserved.
部门归属	[fan, s. w.; ding, l. j.; wang, z. l.] china three gorges univ, dept phys, yichang 443002, peoples r china. [yao, k. l.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;fan, sw (reprint author), china three gorges univ, dept phys, yichang 443002, peoples r china.;fansw1129@126.com
关键词	Diluted Magnetic Semiconductor Ferromagnetic Properties Electronic Structure Thin-films Room-temperature Magnetism Tio2 Anatase Zno Origin Gan
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/59938
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. W. Fan,L. J. Ding,Z. L. Wang,et al. First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe[J]. Solid State Communications,2012,152(16):1551-1555.
APA	S. W. Fan,L. J. Ding,Z. L. Wang,&K. L. Yao.(2012).First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe.Solid State Communications,152(16),1551-1555.
MLA	S. W. Fan,et al."First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe".Solid State Communications 152.16(2012):1551-1555.