材料期刊网

The local structures and the g factors g (//) and g (aSyen) for the isoelectronic 3d(9) ions Cu(2+) and Ni(+) in CdS are theoretically investigated from the perturbation formulas of these parameters for a 3d(9) ion under trigonally distorted tetrahedral environments. In consideration of significant covalency of the [MS(4)] combinations (M = Cu and Ni), the ligand orbital and spin-orbit coupling contributions are taken into account using the cluster approach. Based on the studies, the substitutional impurity Cu(2+) (or Ni(+)) on Cd(2+) site is found to undergo a small inward displacement 0.026 (or a slight outward shift 0.017 ) towards (or away from) the ligand triangle along C (3) axis. The theoretical g factors for both ions based on the above impurity displacements are in good agreement with the experimental data.