Magnetic properties and electronic structure of Mn-Ni-Ga magnetic shape memory alloys

Abstract

Influence of disorder, antisite defects, martensite transition and compositional variation on the magnetic properties and electronic structure of Mn$_2$NiGa and Mn$_{1+x}$Ni$_{2-x}$Ga magnetic shape memory alloys have been studied by using full potential spin-polarized scalar relativistic Korringa-Kohn-Rostocker (FP-SPRKKR) method. Mn$_2$NiGa is ferrimagnetic and its total spin moment increases when disorder in the occupancy of Mn$_{\rm Ni}$ (Mn atom in Ni position) is considered. The moment further increases when Mn-Ga antisite defect[1] is included in the calculation. A reasonable estimate of $T_C$ for Mn$_2$NiGa is obtained from the exchange parameters for the disordered structure. Disorder influences the electronic structure of Mn$_2$NiGa through overall broadening of the density of states and a decrease in the exchange splitting. Inclusion of antisite defects marginally broaden the minority spin partial DOS (PDOS), while the majority spin PDOS is hardly affected. For Mn$_{1+x}$Ni$_{2-x}$Ga where 1$\geq$$x$$\geq$0, as $x$ decreases, Mn$_{\rm Mn}$ moment increases while Mn$_{\rm Ni}$ moment decreases in both austenite and martensite phases. For $x$$\geq$ 0.25, the total moment of the martensite phase is smaller compared to the austenite phase, which indicates possible occurrence of inverse magnetocaloric effect. We find that the redistribution of Ni 3$d$- Mn$_{\rm Ni}$ 3$d$ minority spin electron states close to the Fermi level is primarily responsible for the stability of the martensite phase in Mn-Ni-Ga.