Abstract— A theoretical analysis of zero-field splitting parameters of Mn2+ in zinc lactate trihydrate. The superposition model is used to investigate the crystal field parameters (CFP) of Mn2+ ion in single crystal of zinc lactate trihydrate, and then zero-field splitting (ZFS) parameters D and E are also evaluated by the perturbation formulae. These calculated values of ZFS parameters match well with the experimental values evaluated by electron paramagnetic resonance (EPR) at room temperature. With the help of CFA package and crystal field parameters evaluated by superposition model the energy band positions of optical absorption spectra of Mn2+ doped zinc lactate trihydrate are evaluated and compared with the experimental results.
Keywords— A. Organic crystal; C. Crystal structure and symmetry; D. Crystal and ligands fields; D. Spin-orbit effects; E. Electron paramagnetic resonance.
PACS No: 76.30.Da ; 76.30.Fc; 71.70.Ch
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