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.

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