Medium-Range Structural Properties of Vitreous Germania Obtained<? format?> through First-Principles Analysis of Vibrational Spectra

L Giacomazzi, P Umari, A Pasquarello - Physical review letters, 2005 - APS
Physical review letters, 2005APS
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°. The Raman …
We analyze the principal vibrational spectra of vitreous 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°. The Raman feature is found to result from vibrations in three-membered rings, and therefore constitutes a distinctive characteristic of the medium-range structure.
American Physical Society
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