Optical properties of BN in cubic and layered hexagonal phases

Article

关键词: QUASI-PARTICLE ENERGIES;    AB-INITIO CALCULATION;    BAND-STRUCTURE CALCULATIONS;    NITRIDE THIN-FILMS;    BORON-NITRIDE;    ELECTRONIC-STRUCTURE;    STRUCTURAL-PROPERTIES;    GROUND-STATE;    INFRARED-SPECTRA;    SEMICONDUCTORS;   

DOI  :  10.1103/PhysRevB.64.035104

来源: SCIE

【 摘 要 】

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.

【 授权许可】

Free