Modeling of Cr3+ doped Single Crystals of Lithium Sulfate Monohydrate

Crystal field parameters and zero field splitting parameters of Cr3+ doped lithium sulphate monohydrate, Li2SO4.H2O single crystals are computed with the help of superposition model. The appropriate sites for Cr3+ ions in Li2SO4.H2O with distortion are considered for calculation. Theoretical zero field splitting parameters obtained including local distortion in the calculation correspond well with the values obtained from the experiment. The optical energy bands for Cr3+ in Li2SO4.H2Oare evaluated with the Crystal Field Analysis Program and crystal field parameters. The results suggest that Cr3+ ions substitute for one of the Li+ ions, and the charge compensation occurs by the proton vacancies in Li2SO4.H2O single crystals.