Theoretical prediction of shape memory behavior and ferrimagnetism in Mn2NiIn

Using density functional theory, we show that in Mn2NiIn a phase transition from cubic to tetragonal structure results in a lowering of the total energy, indicating occurrence of martensitic phase transition. The structural phase transition is nearly volume conserving, which is a characteristic of a shape memory alloy. The magnetic ground state is ferrimagnetic with antiparallel Mn spin moments and the total spin magnetization is 0.51 mu(B) in the martensitic phase. Thus, we predict that Mn2NiIn would behave like a magnetic shape memory alloy. The electronic structure and magnetic properties are explained by the spin polarized density of states.