Theoretical prediction of shape memory behavior and ferrimagnetism in Mn₂NiIn

Abstract

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 0.51μ_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.