First principles calculations of Co-doped zinc-blende ZnO magnetic semiconductor

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	First principles calculations of Co-doped zinc-blende ZnO magnetic semiconductor
	J. Zhang; K. L. Yao; Z. L. Liu; G. Y. Gao
	2010
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	405 期号:6 页码:1447-1451
摘要	We have investigated the electronic structure of Co-doped zinc-blende ZnO using first principles full potential linearized augmented plane-wave (FP-LAPW) method. The relative stability of the ground state, the density of states and the electronic band Structure are examined The results reveal that the anti ferromagnetism (AFM) state is the ground state and the ferromagnetism (FM) state is the metastable one The obtained electronic structure reveal that the Co-doped zinc-blende ZnO exhibits metallic with LDA while a semiconductor within the LDA+U scheme in the AFM ground state The magnetic moments mainly arise from the Co atom with a little contribution from the nearest-neighboring O atoms due to the hybridization between the Co 3d states and the nearest-neighboring O 2p states. (C) 2009 Elsevier B.V All rights reserved
部门归属	[zhang, j.; yao, k. l.; liu, z. l.; gao, g. y.] 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.;zhang, j (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china
关键词	Electronic Structure First-principles Diluted Magnetic Semiconductor Room-temperature Ferromagnetism Electrical Spin Injection Electronic-structure Transition Films
URL	查看原文
WOS记录号	WOS:000275613900001
引用统计	被引频次：15[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31705
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Zhang,K. L. Yao,Z. L. Liu,et al. First principles calculations of Co-doped zinc-blende ZnO magnetic semiconductor[J]. Physica B-Condensed Matter,2010,405(6):1447-1451.
APA	J. Zhang,K. L. Yao,Z. L. Liu,&G. Y. Gao.(2010).First principles calculations of Co-doped zinc-blende ZnO magnetic semiconductor.Physica B-Condensed Matter,405(6),1447-1451.
MLA	J. Zhang,et al."First principles calculations of Co-doped zinc-blende ZnO magnetic semiconductor".Physica B-Condensed Matter 405.6(2010):1447-1451.