Abstract
Ab initio calculations of the non-linear optical properties for the TeO4 and TeO3 structural units in TeO2-based glasses are presented. Time-dependent Hartree–Fock calculation below the frequency of ∼400THz (750nm) shows that the shorter wavelength of the light injected should lead to the higher non-linear optical responses in both TeO4 and TeO3 structural units. Static finite-field calculation with the localized molecular orbital analysis classifies the second hyperpolarizability by the electron pairs assigned to the chemical bonds. This analysis suggested that the lone pair of electrons on the Te atom is a key to the non-linear optical properties of the TeO2-based glasses and that the TeO4 structural unit is responsible for the higher non-linear optical properties rather than the TeO3.
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