Infrared reflectance spectrum of BN calculated from first principles

@article{Cai2007InfraredRS,
  title={Infrared reflectance spectrum of BN calculated from first principles},
  author={Yongqing Cai and Litong Zhang and Qingfeng Zeng and Laifei Cheng and Yongdong Xu},
  journal={Solid State Communications},
  year={2007},
  volume={141},
  pages={262-266}
}
Abstract Using the linear response theory, 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 excellent agreement is found between the theory and experimental results. The static dielectric tensor is decomposed into contributions arising from individual infrared-active phonon modes. It is found that all the structures have a smaller… Expand
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