https://doi.org/10.1051/epjconf/201713203036
First principle calculation of structure and lattice dynamics of Lu2Si2O7
Ural Federal University, 620002 Ekaterinburg, Russia
* Corresponding author: qwear0@gmail.com
Published online: 13 December 2016
Ab initio calculations of crystal structure and Raman spectra has been performed for single crystal of lutetium pyrosilicate Lu2Si2O7. The types of fundamental vibrations, their frequencies and intensities in the Raman spectrum has been obtained for two polarizations. Calculations were made in the framework of density functional theory (DFT) with hybrid functionals. The isotopic substitution was calculated for all inequivalent ions in cell. The results in a good agreement with experimental data.
© The Authors, published by EDP Sciences, 2017
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