Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study

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	Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study
	K. L. Yao; G. Y. Gao; Z. L. Liu; L. Zhu
	2005
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	133 期号:5 页码:301-304
摘要	The electronic structure and the ferromagnetism of CrS and UP in the zinc-blende (ZB) phase are investigated by spin-polarized calculations with first-principles plane-wave pseudopotential method within the generalized gradient approximation for the exchange-correlation potential. From the analysis of the spin-dependent density of states, band structure and magnetic moment. we predict that ZB CrS and CrP at their respective equilibrium lattice constant are half-metallic ferromagnets with a magnetic moment of 4.00 and 3.00mu(B) per formula unit, respectively. We also find that the ZB CrS maintains half-metallic ferromagnetism up to 3% compression of lattice constant while the half-metallic ferromagnetism for ZB CrP exists only near its equilibrium lattice constant. (C) 2004 Elsevier Ltd. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;ggyhust@163.com
关键词	Electronic Structure Half-metallic Ferromagnetism First-principles Calculation
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WOS记录号	WOS:000226562600005
引用统计	被引频次：205[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/321006/35176
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,G. Y. Gao,Z. L. Liu,et al. Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study[J]. Solid State Communications,2005,133(5):301-304.
APA	K. L. Yao,G. Y. Gao,Z. L. Liu,&L. Zhu.(2005).Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study.Solid State Communications,133(5),301-304.
MLA	K. L. Yao,et al."Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study".Solid State Communications 133.5(2005):301-304.