Linear optical functions of cubic and hexagonal BN have been studied within first principles density functional theory in the local density approximation. Calculated energy-loss functions show reasonable agreement with experiments and previous theoretical results both for h-BN and for c-BN. Discrepancies arise between theoretical results and experiments in the imaginary part of the dielectric function for c-BN. Possible explanations of this mismatch are proposed and evaluated: lattice constant variations, h-BN contamination in c-BN samples, and self-energy effects.
Optical properties of BN in cubic and layered hexagonal phases / G. Cappellini, G. Satta, M. Palummo, G. Onida. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 64:3(2001 Jul 15), pp. 035104.035104/11-035104.035104/11.
Titolo: | Optical properties of BN in cubic and layered hexagonal phases |
Autori: | ONIDA, GIOVANNI (Ultimo) |
Parole Chiave: | boron compounds ; density functional theory ; dielectric function ; III-V semiconductors ; lattice constants ; optical constants |
Settore Scientifico Disciplinare: | Settore FIS/03 - Fisica della Materia |
Data di pubblicazione: | 15-lug-2001 |
Rivista: | |
Tipologia: | Article (author) |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevB.64.035104 |
Appare nelle tipologie: | 01 - Articolo su periodico |