Quasiparticle band structure of bulk hexagonal boron nitride and related systems

Journal Article · Tue Mar 14 23:00:00 EST 1995 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.51.6868· OSTI ID:6457111

Blase, X; Rubio, A; Louie, S G; Cohen, M L ^[1]

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1. Department of Physics, University of California at Berkeley, Berkeley, California 94720 (United States) Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)

The quasiparticle band structure of bulk hexagonal boron nitride is studied within the [ital GW] approximation for the self-energy operator. The influence of the interlayer distance on the band structure is investigated both within the local density approximation and the quasiparticle approach, and the importance of an interlayer state in determining the gap is demonstrated. Also, the quasiparticle band structure for an isolated sheet of boron nitride is calculated. We show that the equivalent of the interlayer state in the case of the isolated boron nitride sheet plays the same role as in the bulk case in determing the band gap.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6457111
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 51:11; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
BORON COMPOUNDS
BORON NITRIDES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ENERGY
ENERGY GAP
FUNCTIONS
HEXAGONAL LATTICES
NITRIDES
NITROGEN COMPOUNDS
PNICTIDES
QUASI PARTICLES
SELF-ENERGY
WAVE FUNCTIONS