Bulk and surface electronic structure of hexagonal boron nitride

A. Catellani, M. Posternak, A. Baldereschi, Arthur J Freeman

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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.

Original languageEnglish
Pages (from-to)6105-6111
Number of pages7
JournalPhysical Review B
Volume36
Issue number11
DOIs
Publication statusPublished - 1987

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ASJC Scopus subject areas

  • Condensed Matter Physics

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