Electronic Properties of the Intermetallic Semiconductor CsAu
The intermetallic compound CsAu is studied by the self-consistent local-density pseudopotential method based on hard-core Cs and Au pseudopotentials adjusted to atomic spectra and valence wavefunctions. CsAu is predicted to be a semiconductor with an indirect energy gap of 1.3 eV and with the lowest direct threshold at 3.0 eV. The analysis of the valence electron charge density shows that the crystal ground state corresponds to the ionic configuration Cs+ Au−.
KeywordsAtomic Energy Level Additional Attraction Electronic Energy Band Ionic Configuration Valence Charge Density
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