Combined OPW-TB Method for the Band Calculation of Layer-Type Crystals. II. The Band Structure of Graphite

Abstract

The band calculations are made for graphite by the orthogonalized-plane-wave (OPW) representation in the parallel direction to the layer and by the tight-binding (TB) one in the normal direction. The calculated σ as well as π bands of a monolayer of graphite explain fairly. well the various structures observed in the imaginary part of dielectric constant. The band parameters of the Slonczewski-Weiss Hamiltonian, which describes the Fermi surface of three-dimensional graphite, are calculated by this method, but they are found not in good agreement with those determined by experiments. The spin-orbit coupling constant is also calculated by this method, and the negative value is obtained.