材料期刊网

The electron paramagnetic resonance (EPR) parameters (zero-field splitting D, and g-factors g(parallel to), g(perpendicular to) ?) for d(8) Ni(2+) ions in tetragonal ligand fields KZnF(3): Ni(2+) or in trigonal ligand fields CdCl(2)(CdBr(2) and CsMgI(3)) : Ni(2+) complexes have been systematically studied on the basis of the 45 x 45 complete energy matrices. The local structural distortion parameters of the crystals obtained are Delta R(1) = 0.0355 angstrom, Delta R(2) = 0.0296 angstrom for KZnF(3) : Ni(2+), Delta R = 0.1730 angstrom, Delta theta = -1.5695 degrees for CdCl(2): Ni(2+), Delta R = -0.0381 angstrom, Delta theta = -2.6236 degrees for CdBr(2) : Ni(2+) and Delta R = -0.0267 angstrom, Delta theta = -1.8967 degrees for CsMgI(3): Ni(2+). The calculated results show that the local structures exhibit elongation distortion for KZnF(3) : Ni(2+) and compression distortions for Ni(2+) : CdCl(2) (CdBr(2) and CsMgI(3)) systems. Further, the relationships between ZFS parameter D and structural parameters (theta, R) are studied and the influence of the orbit reduction factor k on g-factors (Delta g,g) are discussed.