Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study

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	Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study
	G. Y. Gao; K. L. Yao; M. H. Song; Z. L. Liu
	2011
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	323 期号:21 页码:2652-2657
摘要	First-principles full-potential linearized augmented plane-wave method is used to investigate the electronic structure and magnetic properties of hypothetical zinc-blende and rocksalt LiS, NaS and KS. We find that all the compounds except rocksalt LiS exhibit half-metallic ferromagnetism with an integer magnetic moment of 1.00 mu(B) per formula unit. The ferromagnetism results from the spin-polarization of p states of anion S. Total energies calculations indicate the rocksalt phase is lower in energy than the zinc-blende one. The total energy differences are about 0.38, 0.36 and 0.32 eV per formula unit for LiS, NaS and KS, respectively. Meanwhile, it is shown that rocksalt NaS and KS have the half-metallic gaps of 0.22 and 0.41 eV, respectively, and the half-metallic gaps are 0.03, 0.46 and 0.65 eV for zinc-blende LiS, NaS and KS, respectively. We also find the half-metallicity is robust against the lattice contraction up to 7% and 13% for rocksalt NaS and KS, respectively. Although rocksalt LiS is nonmagnetic and metallic at the equilibrium lattice constant, it shows half-metallic ferromagnetism when the lattice constant is larger than 5.40 angstrom. (C) 2011 Elsevier B.V. All rights reserved.
部门归属	[gao, g. y.; yao, k. l.; song, m. h.; liu, z. l.] huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. [yao, k. l.] 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;guoying_gao@163.com
关键词	Half-metallicity Density Of State First-principles Calculation Molecular-beam Epitaxy
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WOS记录号	WOS:000292770700020
引用统计	被引频次：52[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/321006/30338
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. Y. Gao,K. L. Yao,M. H. Song,et al. Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study[J]. Journal of Magnetism and Magnetic Materials,2011,323(21):2652-2657.
APA	G. Y. Gao,K. L. Yao,M. H. Song,&Z. L. Liu.(2011).Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study.Journal of Magnetism and Magnetic Materials,323(21),2652-2657.
MLA	G. Y. Gao,et al."Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study".Journal of Magnetism and Magnetic Materials 323.21(2011):2652-2657.