First-principles investigation of magnetic properties and metamagnetic transition of NiCoMnZ(Z = In, Sn, Sb) Heusler alloys. (November 2017)

• Record Type: Journal Article
• Authors: He, W.Q.; Huang, H.B.; Liu, Z.H.; Ma, X.Q.
• Is Part Of: Intermetallics. Volume 90(2017)
• Page Start: 140
• Page End: 146
• Publication Date: 2017-11
• Subjects: Metamagnetic transition -- Heusler alloys -- First-principles calculations -- Magnetic properties; Intermetallic compounds -- Metallography -- Periodicals; Metallic glasses -- Periodicals; Composés intermétalliques -- Métallographie -- Périodiques; 669.94
• DOI: 10.1016/j.intermet.2017.07.012
• Languages: English
• ISSNs: 0966-9795

Abstract

Abstract: We employed the density functional theory to investigate the structural, magnetic properties and metamagnetic transition on Mn and Co doped-Ni2 MnZ (Z = In, Sn, Sb) Heusler 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 MnSb bond is stronger than that of MnIn and MnSn 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. Highlights: The structural and magnetic properties of Mn and Co doping Ni2 MnZ alloys are obtained within density-functional theory. The compressive epitaxial strains of alloys are predicted for the metamagnetic transition. The bond analysis shows strength of NiZ bond may be considered as an indicator for the transition temperature.