Half-metallic ferromagnetism of chalcopyrite ZnCrAs(2): A first-principles prediction

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	Half-metallic ferromagnetism of chalcopyrite ZnCrAs(2): A first-principles prediction
	L. H. Yu; K. L. Yao
	2011
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	109 期号:1
摘要	Using the first-principles density functional method, we predict the half-metallic ferromagnetism of ZnCrAs(2) in chalcopyrite structure with a magnetic moment of 2.0 mu(B) per formula unit. The band structures show the spin-up electrons are metallic, but the spin-down bands have a gap of 1.01 eV, and the energy gap between the top of valence band and the Fermi level is 0.52 eV. Based on the Heisenberg model, the magnetic exchange constants between Cr-Cr interactions for the first three nearest-neighbors were obtained, all three have the ferromagnetic character. From the estimate of mean-field approximation, the chalcopyrite ZnCrAs(2) is a possible room-temperature ferromagnet. (C) 2011 American Institute of Physics. [doi:10.1063/1.3530728]
部门归属	[yu, l. h.; yao, k. l.] 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.;yu, lh (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;yulihua-wuhan@sohu.com
关键词	Electronic-structure
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30852
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. H. Yu,K. L. Yao. Half-metallic ferromagnetism of chalcopyrite ZnCrAs(2): A first-principles prediction[J]. Journal of Applied Physics,2011,109(1).
APA	L. H. Yu,&K. L. Yao.(2011).Half-metallic ferromagnetism of chalcopyrite ZnCrAs(2): A first-principles prediction.Journal of Applied Physics,109(1).
MLA	L. H. Yu,et al."Half-metallic ferromagnetism of chalcopyrite ZnCrAs(2): A first-principles prediction".Journal of Applied Physics 109.1(2011).