Orthorhombic standardization of spin-Hamiltonian parameters for transition-metal centres in various crystals

1 January 1999

journal article
Published by IOP Publishing in Journal of Physics: Condensed Matter

Vol. 11 (1) , 273-287
https://doi.org/10.1088/0953-8984/11/1/022

Abstract

Several sets of non-standard zero-field splitting (ZFS) parameters in the spin Hamiltonian (SH) for transition-metal ions at orthorhombic or lower symmetry sites in various crystals have been revealed by a recent literature survey. The standardization limits the ratio of the orthorhombic ZFS parameters: (conventional) and (the extended Stevens (ES) notation). Based on the superposition model it is shown that the `maximum rhombicity' limit is valid not only in the effective SH sense but also in the crystallographic sense. Using the computer package CST the non-standard orthorhombic ZFS parameter sets given originally in various parameter and operator notations, units and conventions for the axis systems are standardized and presented in a unified way in the ES notation and units of . This enables a direct comparison with the available data for similar ion/host systems. The standardization reveals several inconsistencies in interpretation of earlier EPR results.

Keywords

This publication has 46 references indexed in Scilit:

Crystal field analysis for 3d4 and 3d6 ions with an orbital singlet ground state at orthorhombic and tetragonal symmetry sites
Journal of Physics and Chemistry of Solids, 1992
Correlations between orthorhombic crystal field parameters for rare-earth (fn) and transition-metal (dn) ions in crystals: REBa2Cu3O7-x, RE2F14B, RE-garnets, RE:LaF3and MnF2
Molecular Physics, 1991
EPR of ${Mn}^{2 +}$ in Fe( ${NH}_{4}$ $)_{2}$ ( ${SO}_{4}$ $)_{2}$ ⋅ ${6 H}_{2}$ O, Zn( ${NH}_{4}$ $)_{2}$ ( ${SO}_{4}$ $)_{2}$ ⋅ ${6 H}_{2}$ O, and Mg( ${NH}_{4}$ $)_{2}$ ( ${SO}_{4}$ $)_{2}$ ⋅ ${6 H}_{2}$ O: ${Mn}^{2 +}$ - ${Fe}^{2 +}$ ...
Physical Review B, 1986
On standardization and algebraic symmetry of the ligand field Hamiltonian for rare earth ions at monoclinic symmetry sites
The Journal of Chemical Physics, 1986
On standardization of the spin Hamiltonian and the ligand field Hamiltonian for orthorhombic symmetry
The Journal of Chemical Physics, 1985
Relations between arbitrary symmetry spin-hamiltonian parameters Bkq and bkq in Various Axis Systems
Journal of Magnetic Resonance (1969), 1985
Transformation relations for the conventional O_k^qand normalised O'_k^qStevens operator equivalents with k=1 to 6 and -k⩽q⩽k
Journal of Physics C: Solid State Physics, 1985
Zero‐field splitting of ⁶S(d⁵) ions in tetragonal and rhombic symmetry: I. Complete d‐electron calculation of the crystal‐field dependence of D and E
Physica Status Solidi (b), 1976
Standardization of convention for zero field splitting parameters
The Journal of Chemical Physics, 1974
Dependence of spin Hamiltonian parameters E and D on labeling of magnetic axes: Application to ESR of high-spin Fe3+
Journal of Magnetic Resonance (1969), 1974