Ab initio determination of the valence electron distribution in the average structure of the incommensurately modulated calaverite AuTe2.
The valence-electron density distribution of the average structure of incommensurately modulated calaverite, AuTe2, has been computed using density-functional theory. High-density regions, centered around the Au and Te atoms, are not spheric, but present charge concentrations along the Au-Te and Te-Te bonds. The electronic band structure and its corresponding density of states reveal the presence of three electronic band groups, constituted mainly by Te 5s, Au 5d and hybrids of Te 6p + Au 6s + Au 5d orbitals. The electrons belonging to the last block are responsible for the chemical bonds.
Caracas
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Université Catholique de Louvain, Laboratoire de Physico-Chimie et de Physique de Matériaux, pl. Croix du Sud 1, 1348 Louvain-la-Neuve, Belgium. caracas@pcpm.ucl.ac.be
Gonze
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