Theoretical third-order hyperpolarizability of paratellurite from the finite field perturbation method
Mouna Ben Yahia1, Emmanuelle Orhan, Armando Beltrán
1Laboratoire Science des Procédés Céramiques et Traitements de Surface, UMR CNRS 6638, Université de Limoges, 123 av. Albert Thomas, 87060 Limoges Cedex, France.
Abstract:
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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