Abstract
Abstract Recently, many studies for the local structure of 3d5 ions in octahedrally coordinated compounds are made by simulating the EPR parameters on the basis of the complete energy matrix. However, for the 3d4 ions in tetrahedrally coordinated compounds, the studies are relatively fewer. In this work, by diagonalizing the complete energy matrix for a d4 configuration in a tetragonal ligand-field within a strong-field representation, the local structure around Cr2+ in CdS crystal is studied. Our results show that there exists a compression distortion in the local lattice structure. From our calculations, the distortion parameters ΔR = −0.022 A° and Δθ = −1.410° are obtained.
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