材料期刊网

The spin Hamiltonian parameters (the g factors and the hyperfine structure constants) and local structure for ZnO:Cu(2+) 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 [CuO(4)](6-) cluster. According to the investigations, the impurity Cu(2+) is Suggested not to locate on the ideal Zn(2+) 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.