Theoretical Study on Ni2XIn (X=Mn, Fe and Co) Magnetic Shape Memory Alloys by Ab Initio Calculations

The crystallographic, magnetic and electronic structures of the magnetic shape memory alloys Ni2XIn (X=Mn, Fe and Co) are systematically investigated by means of theab initiocalculations within the framework of density functional theory. The equilibrium lattice parameters and the bulk modulus of the austenitic phase in Ni2XIn are systematically calculated. The formation energy of the L21phase of the Ni2XIn is estimated, and displays a destabilization tendency if Mn atom is substituted by Fe or Co. Furthermore, the magnetic properties of the Ni2XIn have been investigated, and the essence of the variation in the magnetic properties with the X atomic number has been illustrated from the view of the electronic density of states.