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

Hem Chandra Kandpal1 , Frederick Casper1 , Gerhard H. Fecher1 , Claudia Felser1 Jürgen Kübler2 and Rainer Pöttgen3


E-mail: felser@uni-mainz.de; FAX: +49–6131–39–26267

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.


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https://arxiv.org/ftp/arxiv/papers/0709/0709.4445.pdf