Electronic structure, magnetic properties and martensitic transformation of Ga2MnTM (TM = Sc, Y, Lu) Heusler alloys

Abstract

The atomic site occupation, electronic structure, magnetism, martensitic transformation of Ga2-based Heusler alloys Ga2MnTM (TM = Sc, Y, Lu) have been investigated by first-principles calculations. For three alloys in cubic phase, the L21-type structure is more stable than XA-type structure, and the magnetic state is ferrimagnetic (FIM) at each equilibrium lattice constant. The total magnetic moments are mainly contributed by Mn atoms due to its strong exchange splitting. For Ga2MnY and Ga2MnLu, the magnetic states between ferromagnetic (FM) state and FIM state alternately appear with increasing crystal constant. Potential martensitic transformation can be gained due to the proper thermodynamic driving force (negative values of ΔE) and c/a, together with the analysis of phonon spectra, by considering the tetragonal distortions of cubic Ga2MnTM (TM = Sc, Y, Lu). The energy minima locate at c/a = 1.29, 1.21, 1.27, respectively. The three alloys in martensitic state show different variations of total magnetic moments and still maintain FIM state with changing c/a. The martensitic transformation and abundant changes in magnetic states motivate researchers to further explore new Z2-based Heusler alloys.