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
刊名	Journal of Applied Physics
	2011
卷号	109 期号:1
关键词	electronic-structure
ISSN号	0021-8979
中文摘要	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]
原文出处	://WOS:000286219300172
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/30852]
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	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).