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Abstract
Lattice vibrations and optical properties of yttrium oxysulfide $({\mathrm{Y}}_{2}{\mathrm{O}}_{2}\mathrm{S})$ are investigated from a theoretical perspective. Density-functional perturbation theory based on first-principles pseudopotential method is employed to evaluate the phonon-band-structure, dielectric and Born effective charge tensors in a uniaxial crystal structure. A rigorous assignment of all the phonon modes is achieved. Microscopic Raman spectra on single crystals are also measured and found to be in good agreement with previous work on powdered samples. The present theoretical Raman frequencies are in fair agreement with the experimental data.
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