Theoretical Investigations of the Spin Hamiltonian Parameters and Defect Structure for Pt3+ in MgO

Abstract:

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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.

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Periodical:

Edited by:

David J. Fisher

Pages:

71-76

DOI:

10.4028/www.scientific.net/DDF.293.71

Citation:

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

Online since:

August 2009

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Price:

$35.00

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