Studies of the Axial Shift and the Spin Hamiltonian Parameters for Mn2+ in a CdS Crystal
| Periodical | Defect and Diffusion Forum (Volume 294) |
|---|---|
| Main Theme | Defects and Diffusion, Theory and Simulation |
| Edited by | David J. Fisher |
| Pages | 77-83 |
| DOI | 10.4028/www.scientific.net/DDF.294.77 |
| Citation | Xue Feng Wang et al., 2009, Defect and Diffusion Forum, 294, 77 |
| Online since | December, 2009 |
| Authors | Xue Feng Wang, Shao Yi Wu, Yue Xia Hu, Pei Xu |
| Keywords | CDS, Defect Structure, Electron Paramagnetic Resonance (EPR), Mn2+ |
| Price | US$ 28,- |
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.
