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Ab-Initio calculations for the electronic spectra of cubic and hexagonal boron nitride

  • Guido Satta
  • , Giancarlo Cappellini
  • , Valerio Olevano
  • , Lucia Reining
  • Universitá di Cagliari
  • Laboratoire des Solides Irradiés

Résultats de recherche: Contribution à un journalArticle de conférenceRevue par des pairs

Résumé

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.

langue originaleAnglais
Numéro d'articleB9.21
Pages (de - à)435-441
Nombre de pages7
journalMaterials Research Society Symposium - Proceedings
Volume829
étatPublié - 1 janv. 2005
EvénementProgress in Compound Semiconductor Materials IV - Electronic and Optoelectronic Applications - Boston, MA, États-Unis
Durée: 29 nov. 20043 déc. 2004

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