| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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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| Cite this article: |
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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).
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| Keywords:
71.20.Lp
75.10.-b
75.50.Cc
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Received: 09 January 2009
Published: 27 September 2009
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| PACS: |
71.20.Lp
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(Intermetallic compounds)
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75.10.-b
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(General theory and models of magnetic ordering)
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75.50.Cc
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(Other ferromagnetic metals and alloys)
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