Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study

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	Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study
	G. Y. Gao; K. L. Yao; N. Li
	2011
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	23 期号:7
摘要	Recent theoretical studies indicate that metastable rocksalt CaN, SrN, and BaN exhibit half-metallic ferromagnetism (Volnianska and Boguslawski 2007 Phys. Rev. B 75 224418; Gao et al 2008 Phys. Lett. A 372 1512), and further experiments confirm the existence of self-assembled metastable CaN nanostructures (Liu et al 2008 Surf. Sci. 602 1844). We here use the first-principles method based on density functional theory to investigate the structural, electronic, and magnetic properties of the (111) surfaces of CaN and SrN and the interfaces of CaN/InN(111) and SrN/GaP(111). The surface stability from the calculated surface energy indicates that the N-terminated (111) surface is more stable than the Ca (Sr)-terminated (111) surface in the N-rich environment. For CaN and SrN, both anion-and cation-terminated (111) surfaces preserve the half-metallic characteristics of the bulk. Interfacial studies indicate that the half-metallicity of bulk CaN is retained in two of the four possible configurations of the CaN/InN(111) interface, while for the interface of SrN/GaP(111) only one interfacial configuration shows half-metallicity. Furthermore, we assess the interfacial adhesive strength for all the possible different configurations of the interfaces studied here by calculating the interface adhesion energies.
部门归属	[gao, g. y.; yao, k. l.; li, neng] 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@mail.hust.edu.cn
关键词	Molecular-beam Epitaxy Room-temperature Ferromagnetism 1st-principles
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WOS记录号	WOS:000286930200014
引用统计	被引频次：63[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/321006/30337
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,N. Li. Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study[J]. Journal of Physics-Condensed Matter,2011,23(7).
APA	G. Y. Gao,K. L. Yao,&N. Li.(2011).Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study.Journal of Physics-Condensed Matter,23(7).
MLA	G. Y. Gao,et al."Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study".Journal of Physics-Condensed Matter 23.7(2011).