Theoretical third-order hyperpolarizability of paratellurite from the finite field perturbation method
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Other documents of the author: Yahia, Mouna Ben; Orhan, Emmanuelle; Beltran, Armando; Masson, Olivier; Merle-Méjean, Thérèse; Mirgorodski, Andrei; Thomas, Philippe
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1021/jp805050s |
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Title
Theoretical third-order hyperpolarizability of paratellurite from the finite field perturbation methodAuthor (s)
Date
2008-08Publisher
American Chemical SocietyISSN
1520-6106Bibliographic citation
The Journal of Physical Chemistry B, 112, 35, p. 10777–10781Type
info:eu-repo/semantics/articlePublisher version
http://pubs.acs.org/doi/abs/10.1021/jp805050sVersion
info:eu-repo/semantics/publishedVersionSubject
Abstract
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 ... [+]
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. [-]
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