A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure

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	A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure
	G. Y. Gao ; K. L. Yao ; Z. L. Liu ; J. Zhang ; S. W. Fan
刊名	Physics Letters A
	2008
卷号	372 期号:9 页码:1512-1515
关键词	half-metallic ferromagnetism alkaline-earth metals first-principles calculations room-temperature
ISSN号	0375-9601
中文摘要	In this Letter, using the first-principles full-potential linearized augmented plane-wave (FP-LAPW) method, we extend the electronic structure and magnetism studies on zinc-blende structure of II-V compounds MX (M = Ca, Sr, Ba; X = N, P, As) [M. Sieberer, J. Redinger, S. Khmelevskyi, P. Mohn, Phys. Rev. B 73 (2006) 024404] to the rock-salt structure. It is found that, in the nine rock-salt compounds, only alkaline-earth nitrides CaN, SrN and BaN exhibit ferromagnetic half-metallic character with a magnetic moment of 1.00 mu(B) per formula unit. Furthermore, compared with the zinc-blende structure of CaN, SrN and BaN, the rock-salt structure has lower energy, which makes them more promising candidates of possible growth of half-metallic films on suitable substrates. (c) 2007 Elsevier B.V. All rights reserved.
原文出处	://WOS:000253739600026
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/32769]
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. A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure[J]. Physics Letters A,2008,372(9):1512-1515.
APA	G. Y. Gao,K. L. Yao,Z. L. Liu,J. Zhang,&S. W. Fan.(2008).A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure.Physics Letters A,372(9),1512-1515.
MLA	G. Y. Gao,et al."A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure".Physics Letters A 372.9(2008):1512-1515.