Theoretical studies of the Spin Hamiltonian Parameters for the orthorhombic Pr4+ ion in SrCeO3 crystal

Abstract: The perturbation formulae of the Spin Hamiltonian Parameters (EPR parameters anisotropic gyromagnetic factors g x , g y , g z and hyperfine structure constants A x , A y , A z ) for the lowest Kramers doublet of 2F5/2 of 4f1 ion in orthorhombic symmetry are established. In these formulae, the contributions of the covalence effects, the admixture between J =5/2 and J =7/2 states as well as the second-order perturbation are all included. The crystal field parameters for the studied Pr4+ center are calculated from the superposition model and the crystal structure data. Based on the perturbation equations and related parameters, the g factors g x , g y , g z and hyperfine structure constants A x , A y , A z for orthorhombic Pr4+ ion in SrCeO3 are calculated. The results are in reasonable agreement with the observed values. The results are discussed. [Copyright &y& Elsevier]