Theoretical calculations of the spin-Hamiltonian parameters for the tetragonal Dy3+ center in HfSiO4 crystal

Abstract

The spin-Hamiltonian parameters (g factors g(parallel to), g(perpendicular to) and hyperfine structure constants (161)A(parallel to), (161)A(perpendicular to), (163)A(parallel to), (163)A(perpendicular to)) for Dy(3+) at the tetragonal H(f)(4+) site of H(f)SiO(4) crystal are calculated from the diagonalization (of energy matrix) method. In the method, we add the Zeeman (or magnetic) and hyperfine interaction terms to the conventional Hamiltonian used in the calculations of crystal-field energy levels. The 66 X 66 energy matrix concerning the new Hamiltonian is established by considering the ground multiplet (6)H(15/2) and the first to fifth excited multiplets (6)H(J) (where J=13/2, 11/2,9/2, 7/2 and 5/2), and the crystal-field parameters in the energy matrix are calculated from the superposition model. From the calculations, the spin-Hamiltonian parameters of H(f)SiO(4):Dy(3+) are explained reasonably and the signs of hyperfine structure constants for (161)Dy(3+) and (161)Dy(3+) isotopes in H(f)SiO(4) are suggested. The results are discussed. (C) 2010 Elsevier B.V. All rights reserved.