First-principle prediction of Martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xGa alloys

Abstract: The electronic structure, magnetism and phase stability of Pt2-xMn1+xGa(x=0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principle calculations. The calculations reveal that a potential magnetic martensitic transformation can be expected in all the series. In addition, a large magnetic-field-induced strain is likely to appear in Pt2-xMn1+xGa(x=0, 0.25, 0.75, 1) alloys. The electronic structure calculations indicate that the tetragonal phase is stabilized upon the distortion because of the pseudogap formation at the Fermi Level. The magnetic structure is also investigated and the total magnetic moment of the tetragonal phase is a little larger than that of the cubic austenite phase in all the series.