Huge susceptibility increase within the (1−x) TeO2 + x TeO3 crystal system: Ab initio calculation study.

Highlights: [•] Minor role of the electron lone pairs of Te atom on non-linear optic properties. [•] TeIVO4 →TeVIO6 evolution induces an augmentation of the χ 3 susceptibility. [•] The Te-O-Te chain -length influences on the lattice χ 3 susceptibility. [ABSTRACT FROM AUTHOR]