材料期刊网

The spin-Hamiltonian parameters (g factors g//, g perpendicular to and hyperfine structure constants 65A// and 65A perpendicular to) for the tetragonal Cu2+ centres in trigonal Zn(BrO3)center dot 6H2O crystal are calculated from the complete diagonalization (of energy matrix) method (CDM) based on the cluster approach. In the CDM, the Zeeman and hyperfine interaction terms are added to the Hamiltonian in the conventional CDM and the contributions to the spin-Hamiltonian parameters from both the spin-orbit coupling parameter of central d9 ion and that of ligand ion are included. The calculated spin-Hamiltonian parameters of Zn(BrO3)center dot 6H2O: Cu2+ show good agreement with the experimental values and the tetragonal elongation (characterized by R=R// - R perpendicular to, where R// and R perpendicular to represent the metal-ligand distances parallel with and perpendicular to the C4 axis) due to the static Jahn-Teller effect is obtained from the calculations. The results are discussed.