Theoretical Investigations of the Spin Hamiltonian Parameters and Defect Structure for Pt3+ in MgO
| Periodical | Defect and Diffusion Forum (Volume 293) |
|---|---|
| Main Theme | Defects and Diffusion in Metals |
| Edited by | David J. Fisher |
| Pages | 71-76 |
| DOI | 10.4028/www.scientific.net/DDF.293.71 |
| Citation | Yue Xia Hu et al., 2009, Defect and Diffusion Forum, 293, 71 |
| Online since | August, 2009 |
| Authors | Yue Xia Hu, Shao Yi Wu, Xue Feng Wang, Li Li Li |
| Keywords | Crystal Field, Electron Paramagnetic Resonance (EPR), MgO, Pt3+, Spin Hamiltonians |
| Price | US$ 28,- |
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.
