Modeling of Cr3+ doped Single Crystals of Lithium Sulfate Monohydrate

Abstract

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.