Sr6C60 and Ba6C60: Semimetallic fullerides

Abstract
We have studied the electronic structure of the recently discovered superconducting body-centered-cubic alkaline-earth fullerides Sr6 C60 and Ba6 C60 using the local-density approximation in the density-functional theory. Both fullerides are found to be the novel semimetallic compounds of alkaline-earth atoms and C60 clusters in which the hybridization between the alkaline-earth-atom states and the C60 π states is essential for their metallic electronic structure, and consequently for the occurrence of the superconductivity.