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research article

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

Giacomazzi, Luigi
•
Umari, Paolo  
•
Pasquarello, Alfredo  
August 12, 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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PhysRevLett.95.075505.pdf

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