Theoretical Investigations of the Spin Hamiltonian Parameters and Defect Structure for Pt3+ in MgO
The spin Hamiltonian parameters (anisotropic g-factors and the hyperfine structure constants) and defect structure for Pt3+ in MgO are theoretically investigated by using the perturbation formulas of these parameters for a 5d7 ion in a tetragonally elongated octahedron. This impurity center is attributed to substitutional Pt3+ on host Mg2+ sites, and the [PtO6]9 cluster suffers a relative elongation of 0.08Å along the C4 axis due to the Jahn-Teller effect. In the calculations, the contributions arising from the ligand orbital and spin-orbit coupling interactions and the Jahn-Teller elongation are taken into account using the cluster approach. The calculated spin Hamiltonian parameters based upon the above defect structure show good agreement with the observed values.
David J. Fisher
Y. X. Hu et al., "Theoretical Investigations of the Spin Hamiltonian Parameters and Defect Structure for Pt3+ in MgO", Defect and Diffusion Forum, Vol. 293, pp. 71-76, 2009