Proceedings of nanoGe Fall Meeting19 (NFM19)
DOI: https://doi.org/10.29363/nanoge.nfm.2019.442
Publication date: 18th July 2019
We present the first experimental, full basal plane phonon dispersion, determined by inelastic X-Ray scattering with accompanying van-der-Waals corrected DFT-D3 simulations [1]. The implementation of the D3 vdW-correction in DFT, allows the simulation of both the dispersion and structural properties, not given in commonly used LDA / PBE calculations. From our calculations, we show the displacement patterns of phonons at the K and M points, allowing further considerations regarding, e.g., scattering selection rules.
[1]: H. Tornatzky, Roland Gillen, Hiroshi Uchiyama and Janina Maultzsch, Phys. Rev. B, 99, 144309 (2019)
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