Half-metallic ferromagnetism in tetrahedrally coordinated compounds MGe (M = Ca, Sr and Ba): Ab initio calculations

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	Half-metallic ferromagnetism in tetrahedrally coordinated compounds MGe (M = Ca, Sr and Ba): Ab initio calculations
	S. W. Fan; J. H. Dong; L. J. Ding; Z. L. Wang; K. L. Yao
	2013
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	67 页码:83-87
摘要	Using the full potential linearized augment plane wave method with the generalized gradient approximation and the modified Becke and Johnson potential as exchange correlation potential, the half-metallicity, electronic structure and heat of formation for hypothetical compounds MGe (M = Ca, Sr and Ba) with ZB and WZ structure are investigated. Calculations show that tetrahedral coordinated MGe alloys are half-metallicity, with magnetic moment of 2.00 (4.00) mu B per cell for the mu B (WZ) structure. Magnetic moments are mainly from Ge-p states, where in p-d hybridization mechanism plays crucial role in forming the half-metallicity. The ferromagnetic ground states, larger half-metallic gaps, negative cohesive energy and heat of formation indicate tetrahedral coordinated MGe (M = Ca, Sr and Ba) compounds would be useful in spintronics. (C) 2012 Elsevier B.V. All rights reserved.
部门归属	[fan, s. w. ; dong, j. h. ; 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	Half-metallicity Density-functional Theory Electronic Structure Heat Of Formation Molecular-beam Epitaxy Films
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语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71202
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. W. Fan,J. H. Dong,L. J. Ding,et al. Half-metallic ferromagnetism in tetrahedrally coordinated compounds MGe (M = Ca, Sr and Ba): Ab initio calculations[J]. Computational Materials Science,2013,67:83-87.
APA	S. W. Fan,J. H. Dong,L. J. Ding,Z. L. Wang,&K. L. Yao.(2013).Half-metallic ferromagnetism in tetrahedrally coordinated compounds MGe (M = Ca, Sr and Ba): Ab initio calculations.Computational Materials Science,67,83-87.
MLA	S. W. Fan,et al."Half-metallic ferromagnetism in tetrahedrally coordinated compounds MGe (M = Ca, Sr and Ba): Ab initio calculations".Computational Materials Science 67(2013):83-87.