2024-03-29T07:10:35Zhttps://repositori.uji.es/oai/requestoai:repositori.uji.es:10234/740062021-07-13T13:31:20Zcom_10234_7013com_10234_9col_10234_8638
00925njm 22002777a 4500
dc
Yahia, Mouna Ben
author
Orhan, Emmanuelle
author
Beltran, Armando
author
Masson, Olivier
author
Merle-Méjean, Thérèse
author
Mirgorodski, Andrei
author
Thomas, Philippe
author
2008-08
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.
The Journal of Physical Chemistry B, 112, 35, p. 10777–10781
1520-6106
http://hdl.handle.net/10234/74006
http://dx.doi.org/10.1021/jp805050s
Probability density function
Ternary systems
Theoretical third-order hyperpolarizability of paratellurite from the finite field perturbation method