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Abstract
The electronic structure of a modified version of the Quandt–Elser model of i-Al70.8Pd21.5Mn7.7 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).
