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

TL;DR

This study uses first-principles calculations to analyze the structural, electronic, and magnetic properties of Ni2XMn (X=Fe,Co,Cr) Heusler alloys, revealing potential half-metallicity and new equilibrium structures.

Contribution

It provides a detailed ab-initio analysis of Ni2XMn alloys, identifying conditions for half-metallicity and discovering possible new equilibrium structures.

Findings

Half-metallicity identified in Ni2XMn alloys.

New equilibrium structures proposed based on tetragonal distortion.

Electronic density of states analysis supports magnetic and electronic properties.

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.