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Ab-Initio Calculations for the Electronic Spectra of Cubic and Hexagonal Boron Nitride

Published online by Cambridge University Press:  26 February 2011

Guido Satta ,
Giancarlo Cappellini ,
Valerio Olevano  and
Lucia Reining
Guido Satta
Affiliation:
INFM–-SLACS and Dipartimento di Fisica, Università di Cagliari, Strada Provinciale Monserrato–Sestu Km 0.700, I–09042 Monserrato (Ca), Italy
Giancarlo Cappellini
Affiliation:
INFM–-SLACS and Dipartimento di Fisica, Università di Cagliari, Strada Provinciale Monserrato–Sestu Km 0.700, I–09042 Monserrato (Ca), Italy
Valerio Olevano
Affiliation:
CNRES-CEA–Laboratoire des Solides Irradiés UMR 7642, École Polytechnique, F-91128 Palaiseau, France
Lucia Reining
Affiliation:
CNRES-CEA–Laboratoire des Solides Irradiés UMR 7642, École Polytechnique, F-91128 Palaiseau, France
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 829: Symposium B – Progress in Compound Semiconductor Materials IV – Electronic and Optoelectronic Applications , 2004 , B9.21
Copyright
Copyright © Materials Research Society 2005

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References

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