Studies of the spin Hamiltonian parameters and local structure for ZnO:Cu2+

The spin Hamiltonian parameters (the g factors and the hyperfine structure constants) and local structure for ZnO:Cu2+ are theoretically studied from the perturbation formulas of these parameters for a 3d9 ion under trigonally distorted tetrahedra. The ligand orbital and spin–orbit coupling contributions are taken into account from the cluster approach due to the significant covalency of the [CuO4]6− cluster. According to the investigations, the impurity Cu2+ is suggested not to locate on the ideal Zn2+ site in ZnO but to undergo a slight outward displacement (≈0.01 Å) away from the ligand triangle along C3 axis. The calculated spin Hamiltonian parameters are in good agreement with the observed values. The validity of the above impurity displacement is also discussed.