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dc.contributor.authorYahia, Mouna Ben
dc.contributor.authorOrhan, Emmanuelle
dc.contributor.authorBeltrán Flors, Armando
dc.contributor.authorMasson, Olivier
dc.contributor.authorMerle-Méjean, Thérèse
dc.contributor.authorMirgorodski, Andrei
dc.contributor.authorThomas, Philippe
dc.identifier.citationThe Journal of Physical Chemistry B, 112, 35, p. 10777–10781ca_CA
dc.description.abstractDensity 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.ca_CA
dc.format.extent5 p.ca_CA
dc.publisherAmerican Chemical Societyca_CA
dc.rightsCopyright © 2008 American Chemical Societyca_CA
dc.subjectProbability density functionca_CA
dc.subjectTernary systemsca_CA
dc.titleTheoretical third-order hyperpolarizability of paratellurite from the finite field perturbation methodca_CA

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