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.

Optical properties of BN in cubic and layered hexagonal phases

G. Onida
Ultimo
2001-07-15

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.
boron compounds ; density functional theory ; dielectric function ; III-V semiconductors ; lattice constants ; optical constants
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/189768
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