Bulk and surface electronic structure of hexagonal boron nitride

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

Research output: Contribution to journalArticle

115 Citations (Scopus)

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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Boron nitride
boron nitrides
Band structure
Electronic structure
electronic structure
Intercalation compounds
graphite
Surface states
Wave functions
Charge transfer
interlayers
plane waves
Nitrogen
Atoms
intercalation
nitrogen atoms
energy bands
slabs
charge transfer

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Bulk and surface electronic structure of hexagonal boron nitride. / Catellani, A.; Posternak, M.; Baldereschi, A.; Freeman, Arthur J.

In: Physical Review B, Vol. 36, No. 11, 1987, p. 6105-6111.

Research output: Contribution to journalArticle

Catellani, A. ; Posternak, M. ; Baldereschi, A. ; Freeman, Arthur J. / Bulk and surface electronic structure of hexagonal boron nitride. In: Physical Review B. 1987 ; Vol. 36, No. 11. pp. 6105-6111.
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