Theoretical Third-Order Hyperpolarizability of Paratellurite from the Finite Field Perturbation Method

Density functional theory was used to estimate the third-order hypersusceptibility χ(3) of the α-TeO2 paratellurite (as a model structure for TeO2 glass) and the same value for α-SiO2 cristobalite (as a model structure for glassy silica). The attempt was made to gain a physical insight into the natu...

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Published in:The journal of physical chemistry. B 2008-09, Vol.112 (35), p.10777-10781
Main Authors: Yahia, Mouna Ben, Orhan, Emmanuelle, Beltrán, Armando, Masson, Olivier, Merle-Méjean, Thérèse, Mirgorodski, Andreï, Thomas, Philippe
Format: Article
Language:English
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Summary:Density functional theory was used to estimate the third-order hypersusceptibility χ(3) of the α-TeO2 paratellurite (as a model structure for TeO2 glass) and the same value for α-SiO2 cristobalite (as a model structure for glassy silica). The attempt was made to gain a physical insight into the nature of the extraordinarily high hypersusceptibility of TeO2 glass. A finite field perturbation method implemented in the CRYSTAL code with the “sawtooth” approach was employed. The χ(3) values calculated for α-TeO2 were found to be of the same order as that measured for TeO2 glass and much higher than the values computed for α-SiO2 which, in turn, were close to that of glassy silica.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp805050s