Third order non-linear optical susceptibilities ( χ 3 ) of yttria stabilized cubic hafnium(IV) oxide

Hassan Denawi (1) , Jacques Demarais (1, 2) , C.S. Praveen (3) , Michel Rérat (1) , Panaghiotis Karamanis (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux
2 CUSAT - Cochin University of Science and Technology
3 Dipartimento di Chimica [Torino]

This work reports for the first time theoretical third order nonlinear optical susceptibilities of YSH bulk phases which are key properties for telecommunication technologies and integrated photonic devices. Our outcomes, relying on coupled perturbed Kohn-Sham density functional theory expose that the NLO capacity of YSH should be similar to another material of this family, namely, yttria stabilized zirconia that has been proposed as a promising candidate for integrated photonics by Marcaud et al. (2020). Finally, evidence implying important vibrational contributions to the optical nonlinearities of the systems are revealed and analyzed.

Keywords: Zirconia; Density functional theory; Hafnium oxides; Photonic devices; Photonics; Yttrium oxide

Domains: Material chemistry; Polymers; Theoretical and/or physical chemistry; Analytical chemistry

Hassan Denawi, Jacques Demarais, C.S. Praveen, Michel Rérat, Panaghiotis Karamanis. Third order non-linear optical susceptibilities ( χ 3 ) of yttria stabilized cubic hafnium(IV) oxide. Chemical Physics Letters, 2021, 785, pp.139157. ⟨10.1016/j.cplett.2021.139157⟩. ⟨hal-03418749⟩