Unified calculation of optical and EPR spectral data for Cr3+-doped KAl(MoO4)2 crystal

Abstract This paper reports an unified calculation of optical and EPR spectral data for Cr3+ ion at the trigonal Al3+ site of KAl(MoO4)2 crystal from the complete diagonalization (of energy matrix) method based on the two-spin–orbit-parameter model. In this model, differing from that in the conventional crystal-field theory, not only the contributions from the spin–orbit parameter of central dn ion, but also those from the spin–orbit parameter of ligand ion via covalence effect are taken into account. The calculation shows that by using only three adjustable parameters, the observed twelve optical and EPR spectral data (nine optical band positions and three EPR parameters g||, g⊥ and D) are reasonably explained in a unified way with this method. The results are discussed.