Half-metallicity in $Ni_2XMn$ Heusler alloys ($X=Fe,Co,Cr$): ab-initio calculations (2302.06450v1)

Abstract: Lattice parameter, bulk modulus, formation energy and magnetism equilibrium structure in all-d transition metals $Ni_2XMn$ (X=Co,Cr,Fe) for Full and Inverse Heusler structure are studied by first-principles calculations. Tetragonal distortion is calculated for the equilibrium volume of each alloy and possible new equilibrium structures are reported. Density of electronic states are analyzed and the results lead to half-metallicity for this type of alloys.