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Title: Quasiparticle band structure of bulk hexagonal boron nitride and related systems

Abstract

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.

Authors:
; ; ;  [1]
  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)
Publication Date:
OSTI Identifier:
6457111
DOE Contract Number:  
AC03-76SF00098
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter; (United States)
Additional Journal Information:
Journal Volume: 51:11; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BORON NITRIDES; ELECTRONIC STRUCTURE; ENERGY GAP; HEXAGONAL LATTICES; QUASI PARTICLES; SELF-ENERGY; WAVE FUNCTIONS; BORON COMPOUNDS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; ENERGY; FUNCTIONS; NITRIDES; NITROGEN COMPOUNDS; PNICTIDES; 360606* - Other Materials- Physical Properties- (1992-)

Citation Formats

Blase, X, Rubio, A, Louie, S G, and Cohen, M L. Quasiparticle band structure of bulk hexagonal boron nitride and related systems. United States: N. p., 1995. Web. doi:10.1103/PhysRevB.51.6868.
Blase, X, Rubio, A, Louie, S G, & Cohen, M L. Quasiparticle band structure of bulk hexagonal boron nitride and related systems. United States. doi:10.1103/PhysRevB.51.6868.
Blase, X, Rubio, A, Louie, S G, and Cohen, M L. Wed . "Quasiparticle band structure of bulk hexagonal boron nitride and related systems". United States. doi:10.1103/PhysRevB.51.6868.
@article{osti_6457111,
title = {Quasiparticle band structure of bulk hexagonal boron nitride and related systems},
author = {Blase, X and Rubio, A and Louie, S G and Cohen, M L},
abstractNote = {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.},
doi = {10.1103/PhysRevB.51.6868},
journal = {Physical Review, B: Condensed Matter; (United States)},
issn = {0163-1829},
number = ,
volume = 51:11,
place = {United States},
year = {1995},
month = {3}
}