Effect of doping on SGS and weak half-metallic properties of inverse Heusler Alloys

TL;DR

This study investigates how Fe and Cr doping affect the electronic and magnetic properties of inverse Heusler alloys Mn₂CoAl and Mn₂CoGa, revealing doping-induced changes in half-metallicity and magnetic moments.

Contribution

It provides new insights into doping effects on half-metallicity and magnetism in inverse Heusler alloys using first-principles calculations.

Findings

Doping destroys SGS in Mn₂CoAl beyond a certain level.

Small doping enhances half-metallicity in Mn₂CoGa.

Doped samples show increased magnetic moments.

Abstract

Heusler alloys with Mn and Co have been found to exhibit interesting electronic and magnetic properties. Mn$_2$CoAl is well known SGS compound while Mn$_2$CoGa has weak half metallic character. By using plane wave pseudo-potential method, we studied the effect of Fe and Cr doping on half-metalicity and magnetism of these compounds. The doping destroys the SGS nature of Mn$_2$CoAl while the small-scale doping enhance the half-metallicity of Mn$_2$CoGa making it perfect half-metal. In case of Mn$_2$CoAl, the doping decrease the band gap while increase in band width is noticed for Mn$_2$CoGa. The half-metallicity is destroyed in both cases when the doping level is beyond certain degree. Moreover, we have also computed magnetic behavior of Mn$_2$CoZ alloys and we found that total magnetic moments of dopped samples have higher values than that of pristine compounds.