Theoretical investigation of zero field splitting parameter of Cr3+ doped diammonium hexaaqua magnesium sulfate

The zero field splitting parameter D of Cr3+ doped diammonium hexaaqua magnesium sulfate (DHMS) are calculated with perturbation formula using crystal field (CF) parameters from superposition model. The theoretically calculated ZFS parameters for Cr3+ in DHMS single crystal are compared with the experimental value obtained by electron paramagnetic resonance (EPR). The theoretical ZFS parameter D is similar to that from experiment. The energy band positions of optical absorption spectra of Cr3+ doped DHMS single crystal are calculated with CFA package, which are in good match with experimental values.