Volume 49 (2006)

INVESTIGATION OF THE ANGULAR DISTORTION AROUND Cr³⁺ IN LiCaAlF₆
Pages 5-9
E. Preda, M. Ciresan, N. M. Avram

Abstract
The local structure for Cr³⁺ in LiCaAlF₆ are theoretically investigated from the perturbation formulas of the EPR parameters (zero-field splitting, g_|| and g_T ) and splitting of first excited states for a 3d³ ion, in trigonal symmetry, in the cluster approach. The results show that the local angle between the impurity-ligand bonding lengths and the C₃ axis in the Cr³⁺ centers are larger than the angle in the hosts matrix. The calculated EPR parameters show a reasonable agreement with experimental data.