Magnetism-dependent martensitic phase transition in Ni2Mn-based all-d-metal Heusler compounds

Abstract

In this study, the all-d-metal Heusler compounds Ni2MnT (T = Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Ta, and W) were considered as representative examples, and the magnetism-dependent martensitic phase transition was systematically investigated by first-principles calculations. Comparative analysis of the calculated magnetic states-dependent elastic parameters, electronic structures, and thermodynamic parameters indicates that weakly magnetic Ni2MnT compounds with late transition metal atoms show higher possibilities of martensitic phase transition. Although magnetism is not the necessary condition for martensitic phase transition, the strong magnetic moment in Ni2MnT compounds with early transition metal atoms can suppress the occurrence of martensitic phase transition. When the magnetism is absent or becomes weak, the suppressed martensitic phase transition can be re-evoked. The current study indicates that magnetism plays an important role in determining the martensitic phase transition in all-d-metal Heusler compounds Ni2MnT. Careful control of the magnetism can serve as another parameter to tune martensitic phase transition in Ni−Mn-based all-d-metal Heusler compounds. This study can be helpful to explore and design outstanding candidate materials for solid-state refrigeration applications based on the martensitic phase transition.