Half-metallic ferromagnetism and electronic structures in zinc blende YC: The first-principles calculations

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	Half-metallic ferromagnetism and electronic structures in zinc blende YC: The first-principles calculations
	Q. Wu; Z. L. Wang; S. W. Fan; K. L. Yao
	2014
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	368 页码:44-48
摘要	Applying the first-principles with the generalized gradient approximation and the modified Becke and Johnson potential plus the generalized gradient approximation potential as exchange correlation potential, the electronic structures, hall-metallicity and the cohesive energy for hypothetical zinc blende YC compound are calculated. Obtained results show that the zinc blende YC is typical half-metallic with a large half-metallic gap of 0.67(2) eV and magnetic moment of 1.00 mu(B) per molecule. Magnetic moments mainly come from the p orbital of C atom, where p-d hybridization mechanism plays a dominating role in the formation of half-metallicity. The relatively stable ferromagnetic ground state, large half-metallic gap, the robust half-metallicity with respect to the lattice constant compression, and negative cohesive energy indicate zinc blende YC would be a promising half metallic ferromagnet. (C) 2014 Elsevier B.V. All rights reserved
部门归属	[wu, qiao ; wang, zhonglong ; fan, shuaiwei] china three gorges univ, dept phys, yichang 443002, peoples r china. [yao, kailun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, kailun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. ; wang, zl (reprint author), china three gorges univ, dept phys, yichang 443002, peoples r china. ; wzlsanxia@163.com
关键词	Half-metallicity Electronic Structure Cohesive Energy Nacl-type Structure Cohesive Properties Epitaxial-growth Semiconductors Nitrides Carbides Magnets Ge Sb Si
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73445
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Q. Wu,Z. L. Wang,S. W. Fan,et al. Half-metallic ferromagnetism and electronic structures in zinc blende YC: The first-principles calculations[J]. Journal of Magnetism and Magnetic Materials,2014,368:44-48.
APA	Q. Wu,Z. L. Wang,S. W. Fan,&K. L. Yao.(2014).Half-metallic ferromagnetism and electronic structures in zinc blende YC: The first-principles calculations.Journal of Magnetism and Magnetic Materials,368,44-48.
MLA	Q. Wu,et al."Half-metallic ferromagnetism and electronic structures in zinc blende YC: The first-principles calculations".Journal of Magnetism and Magnetic Materials 368(2014):44-48.