Theoretical calculations of the optical band positions and zero-field splitting 2D for Cr3+ ions in fluoride garnet Na3Li3In2F12

Abstract

Five optical band positions and one EPR zero-field splitting 2D for Cr3+ ions at the trigonally-distorted octahedral In3+ site in fluoride garnet Na3Li3In2F12 are calculated together from the complete diagonalization (of energy matrix) method based on the two-spin–orbit-parameter model, where the contributions from both the spin–orbit parameters of central dn ion and ligand ion are contained. The calculated results are in reasonable agreement with the experimental values. The calculations show that similar to the bonding length (i. e., metal-ligand distance) R, the bonding angle θ (between the direction of R and C3 axis) is different from the corresponding one in the host crystal Na3Li3In2F12 because of the size mismatching substitution. It appears that the complete diagonalization (of energy matrix) method based on the two-spin–orbit-parameter model is effective in the unified calculation of optical spectra and EPR zero-field splitting for d3 ions in crystals.