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
刊名	Journal of Physics-Condensed Matter
	2009
卷号	21 期号:27
关键词	spintronics stability
ISSN号	0953-8984
中文摘要	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.
原文出处	://WOS:000267219600014
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/31918]
专题	金属研究所_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).