Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum

Umari, P;Gonze, Xavier;Pasquarello, A
(2003) Physical Review Letters — Vol. 90, n° 2, p. 027401:1-027401:4 (2003)

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Abstract
Using a first-principles approach, we calculate Raman spectra for a model structure of vitreous silica. We develop a perturbational method for calculating the dielectric tensor in an ultrasoft pseudopotential scheme and obtain Raman coupling tensors by finite differences with respect to atomic displacements. For frequencies below 1000 cm(-1), the parallel-polarized Raman spectrum of vitreous silica is dominated by oxygen bending motions, showing a strong sensitivity to the intermediate range structure. By modeling the Raman coupling, we derive estimates for the concentrations of three- and four-membered rings from the experimental intensities of the Raman defect lines.
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Umari, P., Gonze, X., & Pasquarello, A. (2003). Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum. Physical Review Letters, 90(2), 027401:1-027401:4. https://doi.org/10.1103/PhysRevLett.90.027401 (Original work published 2003)