We present state of the art fist-principles calculations for the optical spectra and the loss functions of bulk boron nitride in the cubic (c-BN) and in the hexagonal (h-BN) phases. We start from a DFT-LDA density functional Khon-Sham bandstructure to investigate the influence of many-body effects beyond the Random Phase Approximation (RPA) on the optical spectra through the inclusion of self-energy and excitonic effects by a GW calculation and the solution of the Bethe-Salpeter equation. For the loss function we only perform RPA calculations. We show to which extent the description of many-body effects is important for a meaningiful comparison with experiment, and when they can be neglected.

Ab-initio calculations for the electronic spectra of cubic and hexagonal BN

CAPPELLINI, GIANCARLO;
2005

Abstract

We present state of the art fist-principles calculations for the optical spectra and the loss functions of bulk boron nitride in the cubic (c-BN) and in the hexagonal (h-BN) phases. We start from a DFT-LDA density functional Khon-Sham bandstructure to investigate the influence of many-body effects beyond the Random Phase Approximation (RPA) on the optical spectra through the inclusion of self-energy and excitonic effects by a GW calculation and the solution of the Bethe-Salpeter equation. For the loss function we only perform RPA calculations. We show to which extent the description of many-body effects is important for a meaningiful comparison with experiment, and when they can be neglected.
9781558997776
electronic properties
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11584/23334
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