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 3d(9) 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 displacernent (approximate to 0.01 angstrom) away from the ligand triangle along C-3 axis. The calculated spin Hamiltonian parameters are in good agreement with the observed values. The validity of the above impurity displacement is also discussed. (C) 2008 Elsevier B.V. All rights reserved.