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

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 displ...

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Bibliographic Details
Published in:Physical review letters 2003-01, Vol.90 (2), p.027401-027401, Article 027401
Main Authors: Umari, P, Gonze, Xavier, Pasquarello, Alfredo
Format: Article
Language:English
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Summary: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.90.027401