Abstract
The spin Hamiltonian parameters (i.e., zero-field splittings (ZFSs)b20,b40,b44 and theg factor) forthe tetragonal Gd3+ in Pr1.98Gd0.02CuO4 arestudied from the superposition model and the approximation formula including admixture of the ground8S7/2 and theexcited 6L7/2 (L = P,D, F, G) states via the spin–orbit coupling interactions, respectively. The calculated ZFSs andg factor are in reasonable agreement with the experimental data. It isfound that the impurity–ligand bonding angles related to the fourfold(C4) axis in theimpurity Gd3+ centreare about 0.71° smaller than those in the host.
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