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

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

2007-09-27

arxiv.org/abs/0709.4445v1

Physics

Computational Physics

15 pages 4 figures

Scientific paper

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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