Negative valence of Mn in i-Al–Pd–Mn quasicrystals

Abstract

The electronic structure of a modified version of the Quandt–Elser model of i-Al_70.8Pd_21.5Mn_7.7 is studied by the full-potential linearized augmented plane wave method. Inspection of the electronic charge density and an analysis based on Bader's concept of atoms in a molecule reveal a charge transfer from the Al atoms to Mn. It is argued that this charge transfer is responsible for the negative valence of Mn in i-Al–Pd–Mn quasicrystals.

Acknowledgments

Financial support for this work was provided by the Natural Sciences and Engineering Research Council of Canada. Calculations were performed on computers of SHARCNET (Hamilton, Canada).