Infrared Reflectance Spectrum of BN Calculated from First Principles

Details Infrared Reflectance Spectrum of BN Calculated from First Principles Infrared Reflectance Spectrum of BN Calculated from First Principles

2011-07-31

arxiv.org/abs/1108.0154v1

Solid State Communications 141 (2007) 262-266

Physics

Condensed Matter

Materials Science

17 pages, 3 figures

Scientific paper

10.1016/j.ssc.2006.10.040

Using the linear response theory, the vibrational and dielectric properties are calculated for c-BN, w-BN and h-BN. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings) are reported. All optic modes are identified and agreement of theory with experiment is excellent. The static dielectric tensor is decomposed into contributions arising from individual infrared-active phonon modes. It is found that all of the structures have a smaller lattice dielectric constant than that of electronic contribution. Finally, the infrared reflectance spectrums are presented. Our theoretical results indicate that w-BN shows a similar reflectivity spectrum as c-BN. It is difficult to tell the wurtzite structure from the zinc blende phase by IR spectroscopy.

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