Surface-induced truly half-metallicity in VTe with rocksalt structure from first-principles calculations

IMR OpenIR

	Surface-induced truly half-metallicity in VTe with rocksalt structure from first-principles calculations
	G. Y. Gao; B. Xu; K. L. Yao
	2012
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	111 期号:10
摘要	Motivated by the experimental synthesis of bulk MnTe with rocksalt structure, we use the first-principles calculations to explore the structural, electronic, and magnetic properties of Vie in four different phases: rocksalt, zinc-blende, wurtzite, and ground-state NiAs. It is found that the ground-state NiAs phase is antiferromagnetic, but both the zinc-blende and wurtzite phases exhibit truly half-metallic ferromagnetism, and the rocksalt phase is a nearly half-metal. Importantly, the rocksalt phase is energetically more stable than the zinc-blende and wurtzite ones. We further reveal that there is an interesting transition from the nearly half-metallicity in bulk rocksalt Vie to the truly half-metallicity at the Te-terminated (111) surface, and the Te-terminated (111) surface is energetically more stable than the V-terminated (111) surface, which makes VTe with rocksalt structure promising candidate for spintronic applications. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4717730]
部门归属	[gao, g. y.; yao, kai-lun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [xu, bin] n china inst water conservancy & hydroelect power, dept math & informat sci, zhengzhou 450011, peoples r china. [yao, kai-lun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china.;guoying_gao@mail.hust.edu.cn; klyao@mail.hust.edu.cn
关键词	Molecular-beam Epitaxy Ferromagnetism Chalcogenides Temperature Stability Mnte
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/59954
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. Y. Gao,B. Xu,K. L. Yao. Surface-induced truly half-metallicity in VTe with rocksalt structure from first-principles calculations[J]. Journal of Applied Physics,2012,111(10).
APA	G. Y. Gao,B. Xu,&K. L. Yao.(2012).Surface-induced truly half-metallicity in VTe with rocksalt structure from first-principles calculations.Journal of Applied Physics,111(10).
MLA	G. Y. Gao,et al."Surface-induced truly half-metallicity in VTe with rocksalt structure from first-principles calculations".Journal of Applied Physics 111.10(2012).