Electronic structure and magnetic property of MnSn: Prediction of half-metallic ferromagnetism in zinc-blende structure

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	Electronic structure and magnetic property of MnSn: Prediction of half-metallic ferromagnetism in zinc-blende structure
	L. H. Yu; K. L. Yao; Z. L. Liu; Y. S. Zhang
	2007
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	144 期号:1-2 页码:18-22
摘要	The electronic and magnetic properties of the transition-metal compound MnSn were studied, using the full potential augmented plane wave plus local orbitals method within density functional theory. The total energy calculations show, amongst four investigated structures: zinc-blende, NaCl, CsCl, and NiAs, MnSn prefers the antiferromagnetic NiAs structure at the ground state. It was found that only the zinc-blende metastable phase is a half-metallic ferromagnet with a magnetic moment of 3.00(mu B) per formula unit, the ferromagnetic configuration is more stable than the antiferromagnetic one energetically. Its half-metallic gap reaches 0.24 eV at the equilibrium volume, and keep non-zero until compressed by 16% in the relative volume. The details of the electronic structure of zinc-blende MnSn were examined, the half-metalli city is attributed to the large exchange splitting and bonding-antibonding splitting. The volume compression results in the upward movement of the Fermi level, due to the increase in bandwidths, under the volume expansion an opposite behavior was found. (C) 2007 Elsevier Ltd. All fights 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.;yu, lh (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;yulihua-wuhan@sohu.com
关键词	Magnetically Ordered Materials Electronic Band Structure Ground-state Temperature Alloys Stability Fe3o4 Cro2 Se Te Sb
URL	查看原文
WOS记录号	WOS:000249934200005
引用统计	被引频次：7[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/321006/34007
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. H. Yu,K. L. Yao,Z. L. Liu,et al. Electronic structure and magnetic property of MnSn: Prediction of half-metallic ferromagnetism in zinc-blende structure[J]. Solid State Communications,2007,144(1-2):18-22.
APA	L. H. Yu,K. L. Yao,Z. L. Liu,&Y. S. Zhang.(2007).Electronic structure and magnetic property of MnSn: Prediction of half-metallic ferromagnetism in zinc-blende structure.Solid State Communications,144(1-2),18-22.
MLA	L. H. Yu,et al."Electronic structure and magnetic property of MnSn: Prediction of half-metallic ferromagnetism in zinc-blende structure".Solid State Communications 144.1-2(2007):18-22.