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Vibrational properties of sodosilicate glasses from first-principles calculations

Kilymis, Dimitrios and Ispas, Simona and Hehlen, Bernard and Peuget, Sylvain and Delaye, Jean-Marc Vibrational properties of sodosilicate glasses from first-principles calculations. (2019) Physical Review B, 99 (5). 054209. ISSN 2469-9950

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Official URL: https://doi.org/10.1103/PhysRevB.99.054209


The vibrational properties of three sodosilicate glasses have been investigated in the framework of density functional theory. The pure vibrational density of states has been calculated for all systems and the different vibrational modes have been assigned to specific atoms or structural units. It is shown that the Na content affects several vibrational features as the position and intensity of the R band or the mixing of the rocking and bending atomic motions of the Si-O-Si bridges. The calculated Raman spectra have been found to agree with experimental observations and their decomposition indicated the dominant character of the nonbridging oxygen contribution on the spectra, in particular for the high-frequency band, above 800cm−1. The decomposition of the high-frequency Raman feature into vibrations of the depolymerized tetrahedra (i.e., Qn units) has revealed spectral shapes of the partial contributions that cannot be accounted for by simple Gaussians as frequently assumed in the treatment of experimentally obtained Raman spectra.

Item Type:Article
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Commissariat à l'Energie Atomique et aux énergies alternatives - CEA (FRANCE)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Other partners > Université de Montpellier (FRANCE)
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Deposited On:08 Apr 2021 12:18

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