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Computer modelling of RbCdF3: Structural and mechanical properties under high pressure, defect disorder and spectroscopic study

Lucena, Joeslei L. O.; de Mesquita, Bruno Ribeiro; Santos, Ricardo D. S.; Otsuka, Andre M.; dos Santos, Marcos A. Couto; Rezende, Marcos V. dos S.; Jackson, Robert A.

Authors

Joeslei L. O. Lucena

Bruno Ribeiro de Mesquita

Ricardo D. S. Santos

Andre M. Otsuka

Marcos A. Couto dos Santos

Marcos V. dos S. Rezende



Abstract

In this work, a series of structural and physical properties of the RbCdF3 compound were investigated using atomistic simulation. The effect of hydrostatic pressure on structural and mechanical properties was investigated from 2 to 44 ​GPa and no phase transition was observed. A defect disorder study reveals that pseudo Schottky CdF2 is the most likely intrinsic defect and that the Cd2+ site is the most favourable for the incorporation of Mn2+, Cr3+ and Eu3+ dopants, with Rb ​+ ​vacancies providing charge compensation when needed. A theoretical spectroscopic study is also carried out showing that Eu3+ directly substitutes at the Cd2+ site with a local Oh symmetry.

Citation

Lucena, J. L. O., de Mesquita, B. R., Santos, R. D. S., Otsuka, A. M., dos Santos, M. A. C., Rezende, M. V. D. S., & Jackson, R. A. (2022). Computer modelling of RbCdF3: Structural and mechanical properties under high pressure, defect disorder and spectroscopic study. Journal of Solid State Chemistry, 312, Article ARTN 123173. https://doi.org/10.1016/j.jssc.2022.123173

Journal Article Type Article
Acceptance Date Apr 24, 2022
Online Publication Date May 1, 2022
Publication Date 2022-08
Deposit Date Jun 5, 2023
Journal JOURNAL OF SOLID STATE CHEMISTRY
Print ISSN 0022-4596
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 312
Article Number ARTN 123173
DOI https://doi.org/10.1016/j.jssc.2022.123173