Studies of the Axial Shift and the Spin Hamiltonian Parameters for Mn²⁺ in a CdS Crystal

Abstract:

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.

• Periodical: Defect and Diffusion Forum (Volume 294)
• Pages: 77-83
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.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⁺

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