A theoretical analysis of zero-field splitting parameters of Mn2+ doped dicadmium diammonium sulfate Cd2(NH4)2(SO4)3 single crystal

The superposition model (SPM) and crystallographic data are utilized to determine the zero-field splitting (ZFS) parameters (ZFSPs) for Mn2+ ions in Cd2(NH4)2(SO4)3 single crystal, assuming that the Mn2+ ions locate at either Cd2+ or NH4+ site. The SPM results has been verified by the fourth-order perturbation formulae analysis. Experimental suggestions about Mn2+ ions substituting at Cd2+ sites have been confirmed theoretically for the first time.

► The zero-field splitting (ZFS) parameters have been investigated for different paramagnetic centers formed by Mn2+ ions at possible sites, namely, Cd2+ site and NH4+ site employing two eminent theoretical methods.
► The outcomes of both methods are consistent with the experimental results.
► It is firstly confirmed theoretically that Mn2+ ions substitute for Cd2+ sites in CAS single crystal.