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.
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