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

  • Guido Satta
  • , Giancarlo Cappellini
  • , Valerio Olevano
  • , Lucia Reining

Research output: Contribution to journalConference articlepeer-review

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.

Original languageEnglish
Article numberB9.21
Pages (from-to)435-441
Number of pages7
JournalMaterials Research Society Symposium - Proceedings
Volume829
Publication statusPublished - 1 Jan 2005
EventProgress in Compound Semiconductor Materials IV - Electronic and Optoelectronic Applications - Boston, MA, United States
Duration: 29 Nov 20043 Dec 2004

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