Bulk and surface electronic structure of hexagonal boron nitride
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.
- Research Organization:
- Institut de Physique Appliquee, Ecole Polytechnique Federale, CH-1015 Lausanne, Switzerland
- OSTI ID:
- 6040530
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 36:11; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
BAND THEORY
BORON COMPOUNDS
BORON NITRIDES
CARBON
CLATHRATES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRICAL EQUIPMENT
ELECTRICAL INSULATORS
ELECTRONIC STRUCTURE
ELEMENTAL MINERALS
ELEMENTS
ENERGY LEVELS
EQUIPMENT
FUNCTIONS
GRAPHITE
HEXAGONAL LATTICES
MINERALS
NITRIDES
NITROGEN COMPOUNDS
NONMETALS
PNICTIDES
POTENTIALS
WAVE FUNCTIONS