Electronic properties of alkali-metal-gold compounds.

Koenig C., Christensen N.E., Kollar J.

Self-consistent relativistic band-structure calculations have been performed for the alkali-metal-gold compounds, MAu (M=Li, Na, K, Rb, and Cs) in the CsCl structure. CsAu and RbAu are semiconductors at normal pressure, whereas the other compounds-in the assumed CsCl structure-are metallic. Total-energy calculations are used to derive equilibrium volumes, bulk moduli, and heats of formation. The calculations suggest that RbAu undergoes an insulator-metal transition at a moderate pressure, approximately=30 kbar. KAu is the metallic compound in the series which is 'closest' to being an insulator; a uniform expansion corresponding to a pressure of approximately=-30 kbar would cause a metal-insulator transition.

Physical Review B, 29 6481-8, 1984.

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