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
CAPPELLINI, GIANCARLO;
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.
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