Possible Martensitic Transformation in Heusler Alloy Pt_2MnSn from First Principles

Using density functional theory calculations, we investigate the tetragonal distortion, electronic structure and magnetic property of Pt_2 Mn Sn. The results indicate that, when the volume-conserving tetragonal distortion occurs, the energy minimum appears at c/a(6 = 0.84, and the energy difference between the minimum and cubic phase is as high as 107 me V/f.u. Thus from the point of view of thermodynamics, martensitic transformation may occur in Pt_2 Mn Sn with decreasing the temperature. The electronic structure of its cubic and martensitic phases also approves this. Moreover, both the cubic and tetragonal phases of Pt_2 Mn Sn are ferromagnetic structures and their total magnetic moments are 4.26 μ_B and 4.12 μ_B, respectively.