Third order non-linear optical susceptibilities(χ3)of yttria stabilized cubic hafnium(IV) oxide

• Published in: Chemical physics letters Vol. 785; p. 139157
• Main Authors: Denawi, Hassan, Demarais, Jacques K., Praveen, C.S., Rerat, Michel, Karamanis, Panaghiotis
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.12.2021; Elsevier
• Subjects: Analytical chemistry; Chemical Sciences; Material chemistry; or physical chemistry; Polymers; Theoretical and; Zirconia; Density functional theory; Photonic devices; Yttrium oxide; Hafnium oxides; Photonics
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2021.139157

[Display omitted] •The NLO capacity of YSZ is comparable to YSZ.•Evidence of significant vibrational contributions to the optical third order nonlinearities of Yttria stabilized hafnia are reported.•The electronic properties of YSH do not constitute subjects of strong spin orbit coupling effects. 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.