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  4. Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra
 
research article

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra

Giacomazzi, L.  
•
Umari, P.
•
Pasquarello, Alfredo  
2005
Physical Review Letters

We analyze the principal vibrational spectra of vitreous GeO2 and derive therefrom structural properties referring to length scales beyond the basic tetrahedral unit. We generate a model structure that yields a neutron structure factor in accord with experiment. The inelastic-neutron, the infrared, and the Raman spectra, calculated within a density-functional approach, also agree with respective experimental spectra. The accord for the Raman spectrum supports a Ge-O-Ge angle distribution centered at 135 degrees. The Raman feature X-2 is found to result from vibrations in three-membered rings, and therefore constitutes a distinctive characteristic of the medium-range structure.

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Type
research article
DOI
10.1103/PhysRevLett.95.075505
Web of Science ID

WOS:000231247300030

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

2005

Published in
Physical Review Letters
Volume

95

Issue

7

Article Number

075505

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/20.500.14299/43480
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