A study of spin-Hamiltonian parameters and defect structure for Nd3+ in ZrSiO4 crystal

Abstract

The spin-Hamiltonian parameters ( g factors g ∥ , g ⊥ and hyperfine structure constants 143 A ∥ , 143 A ⊥ , 145 A ∥ , 145 A ⊥ ) for Nd 3+ ion at the tetragonal Zr 4+ site of ZrSiO 4 crystal are calculated from a diagonalization (of energy matrix) method. In the method, the Zeeman and hyperfine interaction terms are added to the conventional Hamiltonian and a 52×52 energy matrix is obtained for 4f 3 ions in tetragonal symmetry on the basis of the ground multiplet 4 I 9/2 and the first to third excited multiplets 4 I 11/2 , 4 I 13/2 and 4 I 15/2 . The calculated results are in reasonable agreement with the observed values. The defect structure of Nd 3+ center is determined and the signs of hyperfine constants 143 A i ( i =∥ or ⊥) and 145 A i are suggested from the calculations. The results are discussed.