Bulk and surface electronic structure of hexagonal boron nitride

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Abstract
Accurate full-potential self-consistent linearized augmented-plane-wave (FLAPW) calculations have been carried out for hexagonal boron nitride. The resulting energy-band structure indicates that this material is an indirect-gap insulator and shows the existence of two unoccupied interlayer bands, similar to those found in graphite and graphite intercalation compounds. Chemical bonding is mainly covalent, with a small charge transfer towards the nitrogen atoms. Moreover, model-potential calculations, based on first-principles FLAPW wave functions and potentials, have been used to study slabs of thickness up to 35 layers. Contrary to the case of graphite, our results do not provide evidence of surface states associated with the interlayer bands.