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Theoretical modeling reveals contact points between valence and conduction bands in graphite, highlighting fundamental electronic properties of carbon lattices.
Tight-binding calculations, using a two-dimensional model of the graphite lattice, lead to a point of contact of valence and conduction bands at the corner of the reduced Brillouin zone. A perturbation calculation which starts with wave functions of the two-dimensional lattice and is applied to the three-dimensional lattice is described. Some general features of the structure of the π bands in the neighborhood of the zone edge are obtained and are expressed in terms of appropriate parameters.
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J. C. Slonczewski (1958) studied this question.
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