Nonempirical calculation of linear and nonlinear polarizability of TeO2-based molecular clusters and piezoelectric properties of crystalline tellurium oxide

Abstract

Polarization characteristics of the paratellurite TeO2 crystal were studied in the model of the molecular cluster represented by the (TeO2)3 molecular chain. Nonempirical calculations of linear and nonlinear polarizability reveal a steep growth of the second hyperpolarizability when passing on from the single TeO2 molecule to the molecular chain (TeO2)3, which may be related to intermolecular contacts. Linear polarizability of isostructural molecules SO2, SeO2, and TeO2 have an equal order of magnitude, while the second hyperpolarizability of TeO2 is somewhat higher than that of SeO2 and exceeds the SO2 polarizability by an order of magnitude.