Article

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

10/2007;
Source: arXiv

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.

0 Bookmarks
 · 
70 Views

Full-text (2 Sources)

View
37 Downloads
Available from
May 30, 2014