First-principles investigation of magnetic properties and metamagnetic transition of NiCoMnZ(Z = In, Sn, Sb) Heusler alloys

摘要

We employed the density functional theory to investigate the structural, magnetic properties and metamagnetic transition on Mn and Co doped-Ni(2)MnZ (Z = In, Sn, Sb) Hensler alloys. The calculated formation energy indicates that excess Mn and Co prefer to occupy Z and Ni sites, respectively. The energy difference between austenite and martensite phases exhibits a monotonic increase with Mn doping, and a decrease with Co doping, which are consistent with the trend of experimental martensitic transformation temperature. The evaluated magnetic exchange parameters show a strong dependence on Z element, which can be explained by the super exchange interaction mediated by Z sp states near the Fermi level. Bond analysis of martensite phase reveals that the strength of Mn Sb bond is stronger than that of Mn In and Mn Sn bond and it explains the larger driving magnetic field in NiMnSb than NiMnZ(Z = In, Sn) is need for metamagnetic phase transformation. In addition, we predict NiCoMnZ (Z = Sn, Sb) alloys require a smaller compressive epitaxial strain for metamagnetic transition than NiCoMnIn alloys.