Exploration of magnetic shape memory alloys in Ga_2MoX(X= Cr, Mn, Fe, Co, and Ni) systems: A first-principles study

摘要

To investigate the possibility of the existence of magnetic shape memory alloys in Ga2MoX (X = Cr, Mn, Fe, Co, and Ni) systems, we study the structural, magnetic, electronic, and mechanical properties of the alloys by performing first-principles calculations. Four new magnetic shape memory alloys, Ga2MoX (X = Cr, Mn, Fe, and Co), are found with a martensitic phase as their ground state. The stability of the martensitic phase of Ga2MoX (X = Cr Mn, Fe, and Co) alloys is ascertained on the basis of the total energy difference, density of states, tetragonal shear modulus, and elastic anisotropy ratio. Our study shows that Ga2MoX (X = Cr, Mn, and Fe) have higher martensitic start temperatures and lower brittleness in comparison to the well-known material Ni2MnGa. Published by AIP Publishing.