Unified calculations of optical and EPR data for Cu3+ ion in Al2O3 crystal

Abstract

The optical band positions and EPR parameters ( g factors g ∥ , g ⊥ and zero-field splitting D ) for Cu 3+ ion in Al 2 O 3 crystal are calculated by using the complete diagonalization (of energy matrix) method based on the two-spin–orbit-parameter model. In the model, both the contribution to the spectral data from the spin-orbit parameter of central 3d n ion and that of ligand ion are contained. The calculated results show reasonable agreement with the experimental values. The defect structure of Cu 3+ impurity center is estimated from the calculations. • Unified calculation for the optical and EPR spectral data of Cu 3+ in Al 2 O 3 is made. • The complete diagonalization (of energy matrix) method is used in the calculation. • The diagonalization method is based on the two-spin–orbit-parameter model. • The defect structural data is obtained from the calculation.