Modeling of Cr3+ doped d-gluconic acid monohydrate

• Zero field splitting parameters of Cr3+ in DGAM are calculated.
• Superposition model is used.
• Theoretical zero field splitting parameters are compared with the experimental values.
• Theoretical result is similar to that from experiment.
• The optical spectra with CFA package are in good match with the experimental ones.

Zero field splitting parameters (ZFSPs) D and E of Cr3+ ion doped d-gluconic acid monohydrate (DGAM), C6H12O7H2 O are determined using the superposition model. The theoretical ZFSPs for Cr3+ in DGAM single crystal are compared with the experimental values obtained by the electron paramagnetic resonance. There is a good agreement between the two. The energy band positions of the optical absorption spectra of Cr3+ in DGAM single crystal calculated with the crystal field analysis package are in good match with the experimental values.