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

• Published in: Journal of solid state chemistry Vol. 312; p. 123173
• Main Authors: Lucena, Joéslei L.O., de Mesquita, Bruno Ribeiro, Santos, Ricardo D.S., Otsuka, André M., Couto dos Santos, Marcos A., Rezende, Marcos V. dos S., Jackson, Robert A.
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 01.08.2022
• Subjects: Defects; Ion migrations and RbCdF3; Mechanical properties; Symmetry; Mechanical properties; Ion migrations and RbCdF3; Defects; Symmetry
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2022.123173

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. Structural and mechanical properties under high pressure, defect disorder and spectroscopic study of RbCdF3. [Display omitted] •Structural and physical properties of the RbCdF3 compound were investigated.•The effect of hydrostatic pressure on structural and mechanical properties was investigated.•The doping of RbCdF3with Mn2+, Cr3+ and Eu3+ dopants ions was studied.•The most probable charge compensation mechanisms and the host site preference for doping were identified.•Crystal field parameters was calculated and used to obtain the 7F1 sublevels of the Eu3+ ions.