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 language | English |
|---|---|
| Article number | B9.21 |
| Pages (from-to) | 435-441 |
| Number of pages | 7 |
| Journal | Materials Research Society Symposium - Proceedings |
| Volume | 829 |
| Publication status | Published - 1 Jan 2005 |
| Event | Progress in Compound Semiconductor Materials IV - Electronic and Optoelectronic Applications - Boston, MA, United States Duration: 29 Nov 2004 → 3 Dec 2004 |