材料期刊网

The spin Hamiltonian parameters (i.e., zero-field splittings (ZFSs) b(2)(0), b(4)(0), b(4)(4) and the g factor) for the tetragonal Gd3+ in Pr1.98Gd0.02CuO4 are studied from the superposition model and the approximation formula including admixture of the ground S-8(7/2) and the excited L-6(7/2) (L = P, D, F, G) states via the spin-orbit coupling interactions, respectively. The calculated ZFSs and g factor are in reasonable agreement with the experimental data. It is found that the impurity-ligand bonding angles related to the fourfold (C-4) axis in the impurity Gd3+ centre are about 0.71 degrees smaller than those in the host.