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research article

Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles

Giacomazzi, L.  
•
Pasquarello, Alfredo  
2007
Journal of Physics: Condensed Matter

Using a density-functional approach, we calculate the principal vibrational spectra of vitreous SiO2 and vitreous GeO2 and discuss their analogies and differences. For both glasses, we generate model structures consisting of a random network of corner-sharing tetrahedra and differing only by their packing density. The comparison between calculated and measured neutron structure factors supports the validity of our model structures. Our investigation then extends to the vibrational properties, including the inelastic-neutron, infrared, and Raman spectra. For these spectra, good agreement with experiment is also found. Our results support the picture that silica and germania are constituted by a continuous random network of corner-sharing tetrahedra. In particular, the good agreement with experiment for the Raman spectra supports the average intertetrahedral angles of 148 degrees and 135 degrees found in our models of vitreous SiO2 and vitreous GeO2, respectively. The concentration of small ring structures in these glasses is also discussed.

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Type
research article
DOI
10.1088/0953-8984/19/41/415112
Web of Science ID

WOS:000249987300015

Author(s)
Giacomazzi, L.  
Pasquarello, Alfredo  
Date Issued

2007

Published in
Journal of Physics: Condensed Matter
Volume

19

Issue

41

Article Number

415112

Editorial or 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/20.500.14299/43523
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