Martensitic transformation, electronic structure and magnetism in D0₃-ordered Heusler Mn₃Z (Z = B, Al, Ga, Ge, Sb) alloys

Recently, 50-nm Heusler Mn₃Al thin films were experimentally synthesized by Jamer et al. [Phys. Rev. Appl. (2017), 7, 064036] and the nominal zero moment, i.e. the fully compensated ferrimagnetic property, of these thin films was confirmed. That work motivated the current investigation on the martensitic transformation, electronic structure and magnetism of D0₃-ordered Mn₃Al using first-principles calculations. Owing to tetragonal distortion, the martensitic transformation only occurs with tensile strain rather than with compressive strain and the half-metallic-type Mn₃Al becomes a magnetic metal. Consequently, Mn₃Al shows great potential for application as a ferromagnetic shape memory alloy. Moreover, not only did the martensitic transformation occur in Mn₃Al, it was also observed in similar D0₃-ordered Mn₃Z (Z = B, Ga, Ge, Sb) compounds.