Structure and quasiparticle energies of cubic, wurtzite and hexagonal BN
Conference
·
OSTI ID:394986
- Univ. di Cagliari (Italy)
- 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
- Country of Publication:
- United States
- Language:
- English
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