Variation of the bonding interactions and magnetism in GdAuX (X = Mg, Cd, and In)

TL;DR

This study uses first-principles calculations to analyze the electronic structure, bonding, and magnetic properties of GdAuX compounds with X = Mg, Cd, In, revealing metallic behavior and specific bonding interactions.

Contribution

It provides a systematic first-principles analysis of bonding and magnetism in GdAuX compounds, highlighting differences in bonding interactions and localization effects.

Findings

All compounds exhibit metallic electronic structure.

In and Mg show significant bonding interactions with Au.

In s lone pair is more localized than Mg s in GdAuMg.

Abstract

Results of first-principles electronic structure calculations for the isotypic compounds GdAuX (ZrNiAl type, X = Mg, Cd, and In) are presented. We report on a systematic examination of the electronic structure and nature of the bonding in these intermetallics. Our calculations indicate a metallic state for all of the compounds. We find that the indium in GdAuIn and magnesium in GdAuMg have significant bonding interactions with Au. We have also identified In s lone pair in GdAuIn has more localized behaviour as compared with Mg s in GdAuMg. The magnetic properties are well described within the local density approximation.