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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)
- Source :
- Chinese Physics Letters. 26:107101
- Publication Year :
- 2009
- Publisher :
- IOP Publishing, 2009.
-
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).
Details
- ISSN :
- 17413540 and 0256307X
- Volume :
- 26
- Database :
- OpenAIRE
- Journal :
- Chinese Physics Letters
- Accession number :
- edsair.doi...........e024fb2a2b0116a1e2ead57b8e8ebf8a