Theoretical investigation of the spin-Hamiltonian parameters and optical spectra for the doped Cu2+ in ZnCdO nanopowder

Abstract

The spin-Hamiltonian (SH) parameters (g factors g||, g⊥ and hyperfine structure constants A||, A⊥) and d–d transitions for ZnCdO:Cu2+ are calculated based on the perturbation formulas for a 3d9 ion in tetragonally elongated octahedra. Good agreement between the calculated results (four SH parameters and three optical absorption bands) and the experimental results can be obtained. Since the SH parameters are sensitive to the local structure of a paramagnetic impurity center, the tetragonal distortion (characterized by the relative elongation ratio ρ ≈ 3.5% along the C4 axis) of the impurity center due to the Jahn–Teller effect is also acquired from the calculations. The negative and positive signs of hyperfine structure constants A|| and A⊥ for ZnCdO:Cu2+, respectively, are also suggested in the discussions.