Determination of superposition model parameters required for analysis of the zero-field splitting parameters for Ni2+ ions in NiO6 complexes

Abstract Superposition model (SPM) analysis of the zero-field splitting parameters (ZFSPs), in short SPM/ZFSP, enables correlation of crystallographic, spectroscopic, and magnetic data for transition ions with an orbitally non-degenerate ground state in crystals. SPM analysis of ZFSPs requires knowledge of the model parameters, i.e. the intrinsic parameters – b ¯ k ( R 0 ) , power law exponents – tk, and the reference distance – R0. An extensive survey of literature has revealed that the model parameters for Ni2+ (S=1) ions are not available as yet. Hence, in this study we set for determination of the model parameters sets applicable for SPM/ZFSP analysis of Ni2+ ions in the six-fold coordinated NiO6 with axial symmetry. Our method utilizes the relationships between the intrinsic parameters b ¯ k ( R 0 ) and the experimental data for the uniaxial-stress parameters obtained for Ni2+ ions in several crystals. The present results enable modeling of the ZFSP b 2 0 = D for Ni2+ (S=1) ions, which hitherto has been hindered by the lack of suitable model parameters sets. Applications of SPM/ZFSP analysis are carried out for Ni2+ ions doped into α-Al2O3 (corundum), α-LiIO3, and LiNbO3, as well as the series of fluosilicate crystals with general formula: ABF6·6R2O (A=Zn, Mg, Co, Ni, Fe; B=Si, Ti, Sn, BF4; R=H, D). These results will be utilized in studies of Ni2+-based systems suitable for pressure sensors in high-pressure electron magnetic resonance (EMR) measurements and spectroscopic properties of Ni2+ ions in Haldane gap systems.