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Half-metallic ferromagnetism of chalcopyrite ZnCrAs2: A first-principles prediction
Yu, L. H.1; Yao, K. L.1,2
Corresponding AuthorYu, L. H.(yulihua-wuhan@sohu.com)
2011
Source PublicationJOURNAL OF APPLIED PHYSICS
ISSN0021-8979
Volume109Issue:1Pages:3
AbstractUsing the first-principles density functional method, we predict the half-metallic ferromagnetism of ZnCrAs2 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 ZnCrAs2 is a possible room-temperature ferromagnet. (C) 2011 American Institute of Physics. [doi:10.1063/1.3530728]
DOI10.1063/1.3530728
Indexed BySCI
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Applied
WOS IDWOS:000286219300172
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/105657
Collection中国科学院金属研究所
Corresponding AuthorYu, L. H.
Affiliation1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China
2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
Recommended Citation
GB/T 7714
Yu, L. H.,Yao, K. L.. Half-metallic ferromagnetism of chalcopyrite ZnCrAs2: A first-principles prediction[J]. JOURNAL OF APPLIED PHYSICS,2011,109(1):3.
APA Yu, L. H.,&Yao, K. L..(2011).Half-metallic ferromagnetism of chalcopyrite ZnCrAs2: A first-principles prediction.JOURNAL OF APPLIED PHYSICS,109(1),3.
MLA Yu, L. H.,et al."Half-metallic ferromagnetism of chalcopyrite ZnCrAs2: A first-principles prediction".JOURNAL OF APPLIED PHYSICS 109.1(2011):3.
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