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research article

Modeling of the Raman spectrum of vitreous silica: concentration of small ring structures

Umari, P.
•
Pasquarello, Alfredo  
2002
Physica B-Condensed Matter

To calculate the Raman spectrum of vitreous silica, we use a model structure consisting of a disordered network of cornersharing tetrahedra, for which the vibrational frequencies and eigenmodes were obtained previously by first principles. The Raman cross-section is evaluated using a bond polarizability model with parameters derived from first-principles results for a-quartz. This model reproduces the major features of the spectrum. By comparing measured and calculated intensities of the defect lines D-1 and D-2, weestimate that similar to0.2% and similar to3% of oxygen atoms in vitreous silica belong to three- and four-membered rings, respectively. (C) 2002 Elsevier Science B.V. All rights reserved.

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Type
research article
DOI
10.1016/S0921-4526(02)00576-8
Web of Science ID

WOS:000176297400148

Author(s)
Umari, P.
•
Pasquarello, Alfredo  
Date Issued

2002

Published in
Physica B-Condensed Matter
Volume

316

Start page

572

End page

574

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43442
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