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  4. Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2
 
research article

Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2

Sarnthein, J.
•
Pasquarello, Alfredo  
•
Car, R.
1997
Science

The vibrational properties of amorphous SiO2 were studied within first-principles density functional theory. The calculated spectrum is in good agreement with neutron data, showing, in particular, a double peak in the high-frequency region. This doublet results from different local modes of the tetrahedral subunits and cannot be ascribed to a longitudinal-optic-transverse-optic (LO-TO) effect. This solves a long-standing controversy about the origin of the doublet in neutron spectra. A LO-TO splitting is recovered only when the long-wavelength limit is probed, as in optical experiments. These findings should be a general feature of tetrahedral AX(2) amorphous networks.

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Type
research article
DOI
10.1126/science.275.5308.1925
Author(s)
Sarnthein, J.
Pasquarello, Alfredo  
Car, R.
Date Issued

1997

Publisher

American Association for the Advancement of Science

Published in
Science
Volume

275

Issue

5308

Start page

1925

End page

1927

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/20.500.14299/43388
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