First-principles prediction of shape memory behavior and ferrimagnetism in Mn2NiSn

Using first-principles density functional theory, we show that, in Mn2NiSn, an energy lowering phase transition from the cubic to tetragonal phase occurs which indicates a martensitic phase transition. This structural phase transition is nearly volume-conserving, implying that this alloy can exhibit shape memory behavior. The magnetic ground state is a ferrimagnetic one with antiparallel Mn spin moments. The calculated moments with different electronic structure methods in the cubic phase compare well with each other but differ from the experimental values by more than 1 μB. The reason behind this discrepancy is explored by considering antisite disorder in our calculations, which indicates that the site ordering in this alloy can be quite complex.