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HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 293Theoretical Investigations of the Spin Hamiltonian...

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

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Abstract:

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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Defects and Diffusion in Metals XI

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Periodical:

Defect and Diffusion Forum (Volume 293)

Pages:

71-76

DOI:

https://doi.org/10.4028/www.scientific.net/DDF.293.71

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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

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© 2009 Trans Tech Publications Ltd. All Rights Reserved

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