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 incom mensurately modulated calaverite, AuTe2, has been computed using density-fu nctional 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 st ates reveal the presence of three electronic band groups, constituted mainl y by Te 5s, Au 5d and hybrids of Te 6p + Au 6s + Au 5d orbitals. The electr ons belonging to the last block are responsible for the chemical bonds.