Authors: Bernardo Barbiellini, Aki Pulkkinen , Johannes Nokelainen , Vasiliy Buchelnikov, Vladimir Sokolovskiy3, Olga N. Miroshkina, Mikhail Zagrebin, Katariina Pussi, Erkki Lähderanta and Alexander Granovsky
MRS Advances, 4(8), 441-446
Abstract: We present density functional theory calculations to study the interplay between magnetic and structural properties in Ni-Co-Mn-Sn. The relative stability of austenite (cubic) and martensite (tetragonal) phases depends critically on the magnetic interactions between Mn atoms. While the standard generalized gradient approximation (GGA) stabilizes the latter phase, correlation effects beyond GGA tend to suppress this effect. Mn atoms treated as magnetic impurities can explain our results, where a delicate balance between magnetic interactions mediated by Ni d and Sn p orbitals determines the equilibrium structure of the crystal. Finally, we discuss the role of Co doping in stabilizing ferromagnetic austenite phases.