title: Theoretical third-order hyperpolarizability of paratellurite from the finite field perturbation method.
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.
authors.affiliation: Laboratoire Science des Procédés Céramiques et Traitements de Surface, UMR CNRS 6638, Université de Limoges, 123 av. Albert Thomas, 87060 Limoges Cedex, France.
authors.forename: Mouna Ben
authors.initials: MB
authors.lastname: Yahia
authors.forename: Emmanuelle
authors.initials: E
authors.lastname: Orhan
authors.forename: Armando
authors.initials: A
authors.lastname: Beltrán
authors.forename: Olivier
authors.initials: O
authors.lastname: Masson
authors.forename: Thérèse
authors.initials: T
authors.lastname: Merle-Méjean
authors.forename: Andreï
authors.initials: A
authors.lastname: Mirgorodski
authors.forename: Philippe
authors.initials: P
authors.lastname: Thomas