Abstract
The spin Hamiltonian parameters (the anisotropic g factors, the hyperfine structure constants and the ligand superhyperfine parameters) for the tetragonal Rh2+ centers in MgO and CaO are theoretically studied from the perturbation formulae of these parameters for a 4d7 ion in tetragonally elongated octahedra. In these formulae, the related molecular orbital coefficients as well as the ligand unpaired spin densities are determined quantitatively from the cluster approach in a uniform way. The above centers are attributed to Rh2+ occupying divalent cation sites in MgO (and CaO), associated with a relative elongation of 0.5% (and 1.4%) along the [001] (or C4) axis due to the Jahn–Teller effect. The calculated spin Hamiltonian parameters based on the Jahn–Teller elongations are in good agreement with the observed values. The local structures of the impurity centers are discussed.
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