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research article

Dynamical charge tensors and infrared spectrum of amorphous SiO2

Pasquarello, Alfredo  
•
Car, R.
1997
Physical Review Letters

Using a model structure consisting of a network of corner sharing tetrahedra, we calculate the infrared spectrum of amorphous SiO2 within a first-principles approach and find good agreement with experiment both for the positions and the intensities of the main peaks. In addition to the vibrational properties, this required the dynamical charge tensors, which were obtained applying the recent quantum polarization theory. The relative intensities in the spectrum depend sensitively on the charge tensors and their anisotropic components are crucial to obtain good agreement with experiment. We find that the Born charges can be correlated to the local structural properties.

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Type
research article
DOI
10.1103/PhysRevLett.79.1766
Author(s)
Pasquarello, Alfredo  
Car, R.
Date Issued

1997

Published in
Physical Review Letters
Volume

79

Issue

9

Start page

1766

End page

1769

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/20.500.14299/43386
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