Electronic properties of graphite: A unified theoretical study

Abstract

We have calculated the electronic structure of three-dimensional graphite using the modified first-principles Korringa-Kohn-Rostoker technique developed for and applied to the intercalation compound Li${\mathrm{C}}_{6}$. Whereas previous calculations of the electronic band structure of graphite provide explanations either for moderate- to high-energy excitations or for low-energy and Fermi-surface properties, we find excellent agreement between our results and experiments in both regimes. Our analysis of the band structure is based on a comparison with experiments of predicted optical transitions, values for the Slonczewski-Weiss-McClure parameters which we obtain from a fit to our bands, and Fermi-surface properties. We also present a density of states for our band structure and several constant-energy surfaces. Our discussion includes a comparison with other theoretical work.