Unified calculations of the EPR g factors and zero-field splitting for the tetragonal Gd 3+ center in Pr 1.98Gd 0.02CuO 4

Abstract

A diagonalization (of energy matrix) method is applied to study the spin-Hamiltonian parameters ( g factors g //, g ⊥ and zero-field splittings b m n ) of the tetragonal Gd 3+ center in Pr 1.98Gd 0.02CuO 4 compound. The Hamiltonian concerning this energy matrix contains the free-ion, crystal-field interaction and magnetic (or Zeeman) interaction terms and so these spin-Hamiltonian parameters can be calculated together. The calculated results are in good agreement with the experimental values. The local structural data of Gd 3+ impurity center in Pr 1.98Gd 0.02CuO 4 are also obtained from the calculation. The results are discussed.