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; 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
	2008 ; 2008
发表期刊	Physics Letters A ; Physics Letters A
ISSN	0375-9601 ; 0375-9601
卷号	372 期号:9 页码:1512-1515
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.; 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.
部门归属	[gao, g. y.; yao, k. l.; liu, z. l.; zhang, j.; fan, s. w.] 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.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;guoying-gao@163.com klyao@mail.hust.edu.cn ; [gao, g. y.; yao, k. l.; liu, z. l.; zhang, j.; fan, s. w.] 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.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;guoying-gao@163.com klyao@mail.hust.edu.cn
关键词	Half-metallic Ferromagnetism Half-metallic Ferromagnetism Alkaline-earth Metals Alkaline-earth Metals First-principles First-principles Calculations Calculations Room-temperature Room-temperature
URL	查看原文 ; 查看原文
WOS记录号	WOS:000253739600026 ; WOS:000253739600026
引用统计	被引频次：41[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/321006/32769
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. A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure, A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure[J]. Physics Letters A, Physics Letters A,2008, 2008,372, 372(9):1512-1515, 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.