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Structure and Quasiparticle Energies of Cubic, Wurtzite and Hexagonal BN

Published online by Cambridge University Press:  21 February 2011

Giancarlo Cappellini ,
Vincenzo Fiorentini ,
Katrin Tenelsen  and
Friedhelm Bechstedt
Giancarlo Cappellini
Affiliation:
INFM - Istituto di Fisica, Facoltà di Medicina e Chirurgia, Università di Cagliari, I-09125 Cagliari, Italy
Vincenzo Fiorentini
Affiliation:
INFM - Dipartimento di Scienze Fisiche, Università di Cagliari, I-09124 Cagliari, Italy
Katrin Tenelsen
Affiliation:
IFTO, Friedrich-Schiller-Universität, D-07743 Jena, Germany
Friedhelm Bechstedt
Affiliation:
IFTO, Friedrich-Schiller-Universität, D-07743 Jena, Germany
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Abstract

We 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 pseud-opotential plane-wave method. Quasiparticle band structures are then calculated for all phases by means of an efficient GW self-energy scheme. To our knowledge, 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 distorsion for h-BN are also discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 395: Symposium AAA – Gallium Nitride and Related Materials: The First International Symp , 1995 , 429
Copyright
Copyright © Materials Research Society 1996

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References

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