Studies of the Axial Shift and the Spin Hamiltonian Parameters for Mn2+ in a CdS Crystal
The axial shift and the spin Hamiltonian parameters (zero-field splitting D, the g factors and the hyperfine structure constants A// and A) for Mn2+ in a CdS crystal are studied theoretically in this work. The calculations are carried out by using the perturbation formulae of these parameters for a 3d5 ion under trigonally distorted tetrahedra based upon the cluster approach, where the ligand orbital and spin-orbit coupling contributions are taken into account in a uniform way. From the studies, the impurity Mn2+ is found not to occupy the host Cd2+ site exactly but to experience a small outward shift of 0.018 Å away from the ligand triangle along the C3 axis. The above impurity axial shift leads to a much smaller trigonal distortion than the host Cd2+ site in CdS. The calculated spin Hamiltonian parameters are in reasonable agreement with the experimental data.
David J. Fisher
X. F. Wang et al., "Studies of the Axial Shift and the Spin Hamiltonian Parameters for Mn2+ in a CdS Crystal ", Defect and Diffusion Forum, Vol. 294, pp. 77-83, 2009