Possible martensitic transformation in Heusler alloy Mn2PdSn from first principles

The tetragonal distortion, electronic structure and magnetic property of Mn2PdSn have been systematically investigated by first-principles calculations. The results indicate that the total energy of tetragonal martensitic phase is lower than cubic austenitic phase for Mn2PdSn. The corresponding c/a ratio and energy difference are 1.23 and 41.62 meV/f.u., respectively. This suggests that there is a great possibility for martensitic transformation to occur in Mn2PdSn with temperature decreasing. The electronic structure shows that there are sharp DOS peaks originating from p-d hybridization in the vicinity of Fermi level in the cubic phase. And these peaks disappear or become more flat in the martensitic phase.