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2016 | 129 | 6 | 1173-1177
Article title

Theoretical Studies on the Local Structure and Spin Hamiltonian Parameters for Single Cu²⁺ Ion in BaF₂

Content
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EN
Abstracts
EN
The spin Hamiltonian parameters (g-factors and the hyperfine structure constants) and local structure are theoretically studied for single Cu²⁺ ion in BaF₂ from the high-order perturbation formulae of these parameters for 3d⁹ ions in tetragonally elongated octahedra. In the calculations, the ligand orbital and spin-orbit coupling of the impurity Cu²⁺ are taken into account, based on the cluster approach. Due to the Jahn-Teller effect and size mismatching substitution, the impurity Cu²⁺ is found to be located at a distance of about 0.2 Å from the nearest fluorine plane. The signs of the hyperfine structure constants A_∥ and A_⊥ are suggested. The theoretical spin Hamiltonian parameters based on the above local structure are in good agreement with the observed values.
Keywords
EN
Year
Volume
129
Issue
6
Pages
1173-1177
Physical description
Dates
published
2016-06
received
2015-08-02
(unknown)
2016-03-21
(unknown)
2016-04-04
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv129n618kz
Identifiers
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