Infrared reflectance spectrum of BN calculated from first principles
By Yongqing Cai, Litong Zhang, Qingfeng Zeng, Lai-fei Cheng, Yongdong Xu. 2007
133 citations recorded by the source corpus.
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 lattice dielectric constants than those of the electronic contributions. 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 apart the wurtzite structure from the zinc blende phase by IR spectroscopy.
Subfields: Materials Chemistry, Mechanics of Materials
View Paper: https://www.semanticscholar.org/paper/3d834627a1866563862664c269c44ab4de059ec9
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In Materials Chemistry
In Mechanics of Materials
Citations in the corpus
- Lattice vibrational modes and phonon thermal conductivity of monolayer MoS2 (2013, background): “For bulk 2H-MoS2, the Born effective charges (BEC) of Mo and S are small [33] and the polarized fields associated with the two IR modes (A2u and E1u) are weak (only leading to a 2 cm LO/TO splitting [28]) due to a small mode oscillator strength [40,41].”
- Low-loss, infrared and terahertz nanophotonics using surface phonon polaritons (2015, unknown): “3 μ m (1367 – 1610 cm -1 ) for the upper Reststrahlen band [52 – 55] .”
- Phonon-polaritonics: enabling powerful capabilities for infrared photonics (2019, background): “ωTO, ωLO, from [126], ε∞ values from the abinitio calculations of [129] and γ, from the observed decay of exotic guided modes in hBN by Dai et al.”