Bulk and surface sp half-metallic ferromagnetism in alkali metal pnictides with rocksalt structure: a first-principles calculation

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	Bulk and surface sp half-metallic ferromagnetism in alkali metal pnictides with rocksalt structure: a first-principles calculation
	G. Y. Gao; K. L. Yao; Z. L. Liu; Y. Min; J. Zhang; S. W. Fan; D. H. Zhang
	2009
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	21 期号:27
摘要	Recently, sp half-metallic ferromagnetism in alkali metal/alkaline earth pnictides (I/II-V) with zinc blende structure was predicted by first-principles calculations (Sieberer et al 2006 Phys. Rev. B 73 024404). To search for half-metallic ferromagnets with a more stable structure in alkali metal pnictides MX ( M = Li, Na, K; X = N, P, As), we apply here first-principles all-electron and pseudopotential-method-based density functional theory to investigate the electronic and magnetic properties of these compounds with rocksalt structure. Five rocksalt compounds are found to be half-metallic ferromagnets with a magnetic moment of 2.00 mu(B)/f.u., and they are more stable energetically than the ones with zinc blende structure, which makes them more promising candidates for the possible growth of half-metallic films or ultrathin films on suitable semiconductor substrates. Furthermore, we show that both lithium- and nitrogen- terminated ( 111) surfaces of rocksalt lithium nitride retain the bulk half-metallic characteristic, and the surface atomic magnetic moments are enhanced compared to the bulk values.
部门归属	[gao, g. y.; yao, k. l.; liu, z. l.; min, y.; zhang, j.; fan, s. w.; zhang, d. h.] 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.;gao, gy (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;guoying_gao@163.com
关键词	Spintronics Stability
URL	查看原文
WOS记录号	WOS:000267219600014
引用统计	被引频次：25[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/321006/31918
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,Z. L. Liu,et al. Bulk and surface sp half-metallic ferromagnetism in alkali metal pnictides with rocksalt structure: a first-principles calculation[J]. Journal of Physics-Condensed Matter,2009,21(27).
APA	G. Y. Gao.,K. L. Yao.,Z. L. Liu.,Y. Min.,J. Zhang.,...&D. H. Zhang.(2009).Bulk and surface sp half-metallic ferromagnetism in alkali metal pnictides with rocksalt structure: a first-principles calculation.Journal of Physics-Condensed Matter,21(27).
MLA	G. Y. Gao,et al."Bulk and surface sp half-metallic ferromagnetism in alkali metal pnictides with rocksalt structure: a first-principles calculation".Journal of Physics-Condensed Matter 21.27(2009).