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.
Cappellini, G., Satta, G., Palummo, M., Onida, G. (2001). Optical properties of BN in cubic and layered hexagonal phases. PHYSICAL REVIEW. B, CONDENSED MATTER, 64(3), 351041-3510411.
Optical properties of BN in cubic and layered hexagonal phases
PALUMMO, MAURIZIA;
2001-01-01
Abstract
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.Questo articolo è pubblicato sotto una Licenza Licenza Creative Commons
