Abstract
We study solids of fullerenes, and , in the framework of density-functional theory. The electronic structure of is remarkably different from that of the diamond Si lattice due to its pentagonal network. The valence-band top becomes deeper, resulting in a narrow valence-band width and a wide fundamental gap. Also, another gap appears within the valence bands. In the Na- and Ba-codoped phase, Ba states show strong hybridization with states giving a very high Fermi-level density of states, which should be of essential importance for the superconductivity observed in .
- Received 16 September 1994
DOI:https://doi.org/10.1103/PhysRevB.51.2628
©1995 American Physical Society