Abstract
We have used a recently developed computational technique based on density-functional theory to study the Raman-active modes of amorphous ${\mathrm{GeSe}}_{2}$ and ${\mathrm{GeS}}_{2}.$ Vibrational modes and the associated Raman activities for three cluster building blocks of the glasses are calculated directly from first principles. The positions of the calculated symmetric-stretch modes in the cluster models are in excellent agreement with sharp features in the observed spectra. Moreover, simulated spectra based on the cluster results are in good agreement with experiment, accounting for all the observed features in the bond-stretch region of the spectra. The cluster results suggest a new interpretation for the 250 ${\mathrm{cm}}^{\ensuremath{-}1}$ mode appearing in the spectra of Ge-rich samples in the ${\mathrm{Ge}}_{x}{\mathrm{S}}_{1\ensuremath{-}x}$ family.
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