Structure and quasiparticle energies of cubic, wurtzite and hexagonal BN

Conference · Fri Nov 01 00:00:00 EST 1996

OSTI ID:394986

Cappellini, G; Fiorentini, V ^[1]; Tenelsen, K; Bechstedt, F ^[2]

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1. Univ. di Cagliari (Italy)
2. Friedrich-Schiller-Univ., Jena (Germany)

The authors present local density functional theory (DFT-LDA) studies of the structural properties of boron nitride in the layered hexagonal (h-BN), zincblende (c-BN), and wurtzite (w-BN) structures, performed using a fast implementation of the norm-conserving pseudopotential plane-wave method. Quasiparticle band structures are then calculated for all phases by means of an efficient GW self-energy scheme. It is believed these are the first GW quasiparticle calculations for wurtzite BN including local-field and dynamical screening effects. DFT-LDA band gaps as functions of pressure and uniaxial distortion for h-BN are also discussed.

• OSTI ID: 394986
• Report Number(s): CONF-951155-; ISBN 1-55899-298-7; TRN: IM9648%%63
• Resource Relation: Conference: Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 27 Nov - 1 Dec 1995; Other Information: PBD: 1996; Related Information: Is Part Of Gallium nitride and related materials; Ponce, F.A. [ed.] [Xerox Palo Alto Research Center, CA (United States)]; Dupuis, R.D. [ed.] [Univ. of Texas, Austin, TX (United States)]; Nakamura, S. [ed.] [Nichia Chemical Industries, Tokushima (Japan)]; Edmond, J.A. [ed.] [Cree Research, Inc., Durham, NC (United States)]; PB: 993 p.; Materials Research Society symposium proceedings, Volume 395
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
42 ENGINEERING NOT INCLUDED IN OTHER CATEGORIES
BORON NITRIDES
MICROSTRUCTURE
ELECTRONIC EQUIPMENT
SEMICONDUCTOR MATERIALS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
BAND THEORY
QUANTUM MECHANICS
WAVE FUNCTIONS
KINETIC ENERGY
EIGENVALUES
EXCITATION
LATTICE PARAMETERS