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.
Structure and quasiparticle energies of cubic, wurtzite and hexagonal Boron Nitride
CAPPELLINI, GIANCARLO;FIORENTINI, VINCENZO;
1995-01-01
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.
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