| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1617023 | Journal of Alloys and Compounds | 2011 | 5 Pages |
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.
