Band Theory of Graphite. I. Formalism of a New method of Calculation and the Fermi Surface of Graphite

Abstract

The complicated Fermi surface of graphite has been constructed successfully by using a new method of ab initio energy band calculation. The new method has been developed for he purpose of obtaining detailed band structures of layer-type crystals, in which the total wavefunction is constructed by two-dimensional OPW’s in a layer plane and by one-dimensional Bloch functions for a virtual crystal in the direction perpendicular to the layer.
The Slonczewski-Weiss band model has been found to be fully adequate for the description of the Fermi surface of graphite. Theoretical values of the parameters γ₀∼γ₅ and Δ in this band model have been obtained, being in good agreement with experimental ones.