Modeling Spectroscopic Properties of Ni(2+) Ions in the Haldane Gap System Y(2)BaNiO(5)

Modeling of spin Hamiltonian parameters enables correlation of crystallographic, spectroscopic, and magnetic data for transition ions in crystals. In this paper, based on the crystallographic data and utilizing the point-charge model and superposition model, the crystal field parameters (CFPs) are estimated for Ni(2+)(3d (8)) ions in the Haldane gap system Y(2)BaNiO(5). The CFPs serve as input for the perturbation theory expressions and the crystal field analysis package for microscopic spin Hamiltonian modeling of the zero-field splitting parameters (ZFSPs) D and E. Results of an extensive literature search of the pertinent crystallographic data, experimental ZFSPs, and model parameters are briefly outlined. The modeling aims at verification of the experimental ‘single ion anisotropy’ parameters and explanation of the controversy concerning the maximal rhombic distortion |E/D| ≈1/3 reported for Ni(2+) ions in Y(2)BaNiO(5). The preliminary results call for reanalysis of some magnetic studies of the Haldane gap systems.