Raman spectrum of oxyorthosilicate Lu 2 SiO 5 : Ab initio calculation

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  • Published: Feb 21, 2018
  • Author: Dmitriy V. Nazipov, Anatoliy E. Nikiforov
  • Journal: Journal of Raman Spectroscopy


Raman spectra of oxyorthosilicate Lu2SiO5 have been computed in the framework of density functional theory with hybrid functionals using molecular orbitals approximation. Results are compared with existing experimental data. With general agreement with experiment, there are differences in some regions of wavenumbers. Analysis of vibrations has been performed using calculated eigenvectors and isotopic substitution method. Optimized crystal structure parameters are in excellent agreement with the experiment with maximum difference less than 2%. Obtained value of the band gap 6.43 eV is also in a good agreement with the literature data (6 eV).

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