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Nonlinear optical properties of TeO2 crystalline phases from first principles

Abstract: We have computed second and third nonlinear optical susceptibilities of two crystalline bulk tellurium oxide polymorphs: ?-TeO2 (the most stable crystalline bulk phase) and ?-TeO2 (the crystalline phase that ressembles the more to the glass phase). Third-order nonlinear susceptibilities of the crystalline phases are two orders of magnitude larger than ?-SiO2 cristoballite, thus extending the experimental observations on glasses to the case of crystalline compounds. While the electronic lone pairs of Te contribute to those large values, a full explanation of the anisotropy of the third-order susceptibility tensor requires a detailed analysis of the structure, in particular, the presence of helical chains, that seems to be linked to cooperative nonlocal polarizabilty effects.

Otras publicaciones de la misma revista o congreso con autores/as de la Universidad de Cantabria

 Autoría: Berkaïne N., Orhan E., Masson O., Thomas P., Junquera J.,

 Fuente: Physical Review B 83, 245205 (2011)

Editorial: American Physical Society

 Año de publicación: 2011

Nº de páginas: 10

Tipo de publicación: Artículo de Revista

 DOI: 10.1103/PhysRevB.83.245205

ISSN: 1098-0121,1550-235X,2469-9950,2469-9969

 Proyecto español: FIS2009-12721-C04-02

Url de la publicación: https://doi.org/10.1103/PhysRevB.83.245205

Autoría

BERKAÏNE, NABIL

ORHAN, EMMANUELLE

MASSON, OLIVIER

THOMAS, PHILIPPE