Ab initio Studies on Electronic and Magnetic Properties of X$_{2}$PtGa (X = Cr, Mn, Fe, Co) Heusler Alloys

TL;DR

This study uses first-principles calculations to explore the electronic and magnetic properties of X2PtGa Heusler alloys, predicting structural phases, magnetic states, and potential martensitic transitions.

Contribution

It provides the first theoretical prediction of structural, magnetic, and phase transition properties of X2PtGa alloys using density functional theory.

Findings

All alloys have inverse Heusler structure in ground state.

Tetragonal distortion lowers energy, indicating possible martensitic transition.

Cr2PtGa and Mn2PtGa are ferrimagnetic; Fe2PtGa and Co2PtGa are ferromagnetic.

Abstract

Using first-principles calculations based on density functional theory, we probe the electronic and magnetic properties of X$_{2}$PtGa (X being Cr, Mn, Fe, Co) Heusler alloys. Our calculations predict that all these systems possess inverse Heusler alloy structure in their respective ground states. Application of tetragonal distortion leads to lowering of energy with respect to the cubic phase for all the materials. The equilibrium volumes of both the phases are nearly the same. These results of our calculations indicate that all these materials are prone to undergo martensite transition, as has been recently shown theoretically for Mn$_{2}$PtGa in the literature. Ground state with a tetragonal symmetry of these materials is supported by the observation of soft tetragonal shear constants in their cubic phase. By comparing the energies of various types of magnetic configurations of these alloys we predict that Cr$_{2}$PtGa and Mn$_{2}$PtGa possess ferrimagnetic configuration whereas Fe$_{2}$PtGa and Co$_{2}$PtGa possess ferromagneic configuration in their respective ground states.