Abstract
AbstractBased on the defect models that the two tetragonal Cu2+ centers in KTaO3 are due to Cu2+ ions at Ta5+ sites associated, respectively, with one and two oxygen vacancies (V0) along C4 axis because of charge compensation, the spin‐Hamiltonian parameters (g factors g‖, g⊥and hyperfine structure constants A‖, A⊥) of both Cu2+ centers in KTaO3 are calculated from the perturbation theory method (PTM) and the complete diagonalization (of energy matrix) method (CDM). The calculated results from both theoretical methods are not only close to each other, but also in reasonable agreement with the experimental values. This suggests that both methods are effective in the explanations of spin‐Hamiltonian parameters for 3d9 ions in tetragonal symmetry. From the calculations, the defect models are confirmed and the defect structural data are obtained for both Cu2+ centers in KTaO3. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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