Theoretical study on Ni_2XIn (X=Mn, Fe and Co)magnetic shape memory alloys by ab initio calculations

摘要

The crystallographic, magnetic and electronic structuresof the magnetic shape memory alloys Ni_2XIn (X=Mn, fe and Co)are systematically investigatedby means of the ab initio calculations within the framework of density functional theory. The equilibrium lattice parameters and the bulk modulus of the austenitic phase in Ni_2XIn are systematically calculated. The formation energy of the L2_1 phase of the Ni_2XIn is estimated, and displays a destabilization tendency if Mn atom is substituted by Fe or Co. Furthermore, the magnetic properties of the Ni_2XIn 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.