Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis of the Raman Spectrum

P. Umari, Xavier Gonze, Alfredo Pasquarello

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113 Citations (Scopus)

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 [Formula presented], 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.

Original languageEnglish
Article number027401
Pages (from-to)027401/1-027401/4
Number of pages1
JournalPhysical Review Letters
Volume90
Issue number2
DOIs
Publication statusPublished - 17 Jan 2003
Externally publishedYes

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