Spin-Hamiltonian parameters and defect structure for tetragonal Pr4+ centers in ZrSiO4 crystal

Abstract

A complete diagonalization (of energy matrix) method (CDM) for 4f(1) ions in tetragonal symmetry under an external magnetic field is applied to calculate the spin-Hamiltonian parameters (g factors 911, g(parallel to),g(perpendicular to) and hyperfine structure constants A(parallel to), A(perpendicular to)) for Pr(4+) ion at the tetragonally distorted dodecahedral (D(2d)) Zr(4+) site in ZrSiO(4) crystal. In the calculations, the crystal-field parameters used are acquired from the superposition model which enables correlation of the crystal-field parameters and hence the spin-Hamiltonian parameters with the defect structural data. The calculated spin-Hamiltonian parameters are in keeping with the experimental values and the defect structural data of the tetragonal Pr(4+) center in ZrSiO(4) crystal are obtained. The results are discussed. (C) 2009 Elsevier B.V. All rights reserved.