Chin. Phys. Lett.  2009, Vol. 26 Issue (10): 107101    DOI: 10.1088/0256-307X/26/10/107101
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
First-Principles Study on the Half-Metallicity of Half-Heusler Alloys: XYZ (X=Mn, Ni; Y=Cr, Mn; Z=As, Sb)
LI Guan-Nan1,2, JIN Ying-Jiu1
1Department of Physics, College of Science, Yanbian University, Yanji 1330022Huaiyin Institute of Technology, Huai'an 223003
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LI Guan-Nan, JIN Ying-Jiu 2009 Chin. Phys. Lett. 26 107101
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Abstract The electronic structures, magnetism, and half-metallicity of half-Heusler alloys XYZ (X=Mn, Ni; Y=Cr, Mn; Z=As, Sb) are investigated by means of the full-potential linearized augmented plane wave method within the generalized gradient approximation. We consider three types of atomic ordering (i.e., α, β, and γ phases for all of the alloys) and find that the α phase is energetically the most stable. From the calculated density of states and the total magnetic moments, we find that NiMnZ (Z=As, Sb) and NiCrAs are half-metallic ferromagnets, MnCrAs is a half-metallic antiferromagnet, and NiCrSb (MnCrSb) is almost a half-metallic ferromagnet (antiferromagnet).
Keywords: 71.20.Lp      75.10.-b      75.50.Cc     
Received: 09 January 2009      Published: 27 September 2009
PACS:  71.20.Lp (Intermetallic compounds)  
  75.10.-b (General theory and models of magnetic ordering)  
  75.50.Cc (Other ferromagnetic metals and alloys)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/26/10/107101       OR      https://cpl.iphy.ac.cn/Y2009/V26/I10/107101
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