Abstract
Using Density Functional Theory, we have investigated the emergence of half-metallicity in a quaternary Heusler compound with both 3d and 4d electrons as constituents, by chemical substitutions at different sites in the lattice. Mn2RhSi, Co2RhSi and CoRhMnSi, the parents-daughter combination where one of the ternary parents is a normal metal is chosen as an example. We find that the substituting site, and the electronic structures of the constituent magnetic components are responsible for sustenance of half-metallicity or absence of it while making quaternary daughter from ternary parents. We have studied the effects of site-dependent substitutions on the finite temperature magnetic properties and predicted that in this family, half-metals with high Curie temperatures can be obtained in substitutionally disordered quaternary compounds, apart from the ordered ones. We have also proposed that similar phenomena can be observed in other parent-daughter combinations having both 3d and 4d elements in the same compound and having same combination of electronic properties in the context of half-metallic behaviour.
Published Version
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