Small band-gap graphitic CBN layers
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Electronic band structure computations for a perfect hexagonal layer of CBN have been performed via density functional theory using the local density approximation to the exchange-correlation potential. A small band gap of ∼0.2 eV is thereby obtained, with the band gap being offset away from the central Γ-point of the two-dimensional Brillouin zone. These results are rationalized in terms of a simple empirical Hückel model, for which simple structural criteria for a zero band gap are noted. Special attention is paid to the case with a minimum content of carbon, and some comparison is made to earlier band structures for two different geometrical layers of C2BN. © 1998 Elsevier Science Ltd. All rights reserved.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
author list (cited authors)
Zhu, H. Y., Klein, D. J., March, N. H., & Rubio, A.
complete list of authors
Zhu, HY||Klein, DJ||March, NH||Rubio, A
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