Modeling evaluates crystal field parameters in Mn2+ infused crystals, confirming EPR observations and optical spectra correspondence.
The crystal field and zero field splitting parameters of the Mn2+ infused MgCs2(SO4)2·6H2O (MCS) single crystals are modeled using the superposition model. The evaluated parameters are consistent with those from EPR. The result of EPR experiment that the Mg2+ site is occupied by the Mn2+ ion in MCS is confirmed. Programs for crystal field analysis and crystal field parameters are used to obtain optical spectra of the crystal. A good correspondence is seen with the positions of the experimental bands. As a result, theoretical computation verifies the observations of experiment.
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Bharati et al. (2025) studied this question.
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