First-Principles Study on the Half-Metallicity of Half-Heusler Alloys: XYZ (X=Mn, Ni; Y=Cr, Mn; Z=As, Sb)

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2009,（10）
• 页码范围: 151-154
• 页数: 4页
• 语种: 英文

摘要

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 a 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).