Investigations of the optical band positions and spin-Hamiltonian parameters for two trigonal Cr3+ centers in Cs2NaGaF6: Cr3+ crystals

Abstract This paper reports the unified calculations of the optical band positions and spin-Hamiltonian parameters ( g factors g // , g ⊥ and zero-field splitting D ) for two trigonal Cr 3+ centers in Cs 2 NaGaF 6 : Cr 3+ crystals. The calculations use the complete diagonalization of energy matrix method based on the two-spin-orbit-parameter model which takes account of the contributions from both the spin-orbit parameter of central d n ion (in the conventional crystal-field theory) and that of ligands. The calculated results are rationally coincident with the experimental values. The slight local lattice distortions in both Cr 3+ centers are also estimated from the calculations and the causes are discussed.