Electronic Band Structure in Graphite

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Abstract
The tight‐binding approximation is applied to a study of graphite, using Slater atomic orbitals for the carbon atom with nuclear charge 2δ=3.18. The 16×16 determinantal secular equation for the energy is reduced by a group‐theoretical treatment of the spatial symmetry at certain special values of the wave vector k. The calculated results are that valence and conduction π bands overlap very slightly to each other at the corner points of the first Brillouin zone—at the wave vector k=2π(½c,⅔a,0)—, σ‐ and π‐valence bands are separated, the σ and π band width is about 16 ev, 1 ev, respectively, and the ionization energy (work function) is about 9 ev.

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