Structural, electronic, mechanical and magnetic properties of Mn based ferromagnetic half Heusler alloys: A first principles study

Abstract

Abstract The search for stable half-metallic ferromagnetic materials remains a high priority in condensed matter Physics. Ab initio calculations are performed using density functional theory to analyze the structural phase stability, electronic structure, mechanical and magnetic properties of Mn based half Heusler alloys XYZ (X = Ir, Pt, Au; Y = Mn; Z = Sn, Sb) for three different phases namely α, β and γ phases of C1 b crystal structure. This work aims to identify the ferromagnetic and half-metallic behavior of XYZ (X = Ir, Pt, Au; Y = Mn; Z = Sn, Sb) half Heusler alloys. To accomplish this, density functional theory (DFT) with generalized gradient approximation formulated by Perdew, Burke and Ernzerhof (GGA-PBE) and the Hubbard formalism (GGA-PBE + U) are used to describe the strong correlations present in these alloys. Among the considered phases, α-phase is found to be the lowest energy phase for IrMnSn, IrMnSb, PtMnSn, PtMnSb, AuMnSn and AuMnSb at normal pressure. A pressure-induced structural phase transition is observed in IrMnSn, IrMnSb, PtMnSn, PtMnSb, AuMnSn and AuMnSb at the pressures of 62.1 GPa, 47.8 GPa, 26.1 GPa, 25.3 GPa, 23.7 GPa and 14.0 GPa respectively. The electronic structure reveals that these materials are metals at normal pressure whereas half metals at high pressure. The magnetic moments for these half Heusler alloys in all the three different phases (α, β and γ) are estimated.