Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 35, Pages 10777-10781Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp805050s
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Density functional theory was used to estimate the third-order hypersusceptibility chi((3)) of the alpha-TeO2 paratellurite (as a model structure for TeO2 glass) and the same value for alpha-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 chi((3)) values calculated for alpha-TeO2 were found to be of the same order as that measured for TeO2 glass and much higher than the values computed for alpha-SiO2 which, in turn, were close to that of glassy silica.
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