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 language | English |
|---|---|
| Pages (from-to) | 6105-6111 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 36 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - 1987 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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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 journal › Article
}
TY - JOUR
T1 - Bulk and surface electronic structure of hexagonal boron nitride
AU - Catellani, A.
AU - Posternak, M.
AU - Baldereschi, A.
AU - Freeman, Arthur J
PY - 1987
Y1 - 1987
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0000046975&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000046975&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.36.6105
DO - 10.1103/PhysRevB.36.6105
M3 - Article
VL - 36
SP - 6105
EP - 6111
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 11
ER -