Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra.
Phys Rev Lett
; 95(7): 075505, 2005 Aug 12.
Article
en En
| MEDLINE
| ID: mdl-16196794
We analyze the principal vibrational spectra of vitreous GeO(2) 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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Bases de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Phys Rev Lett
Año:
2005
Tipo del documento:
Article
País de afiliación:
Suiza