Overlap and Covalency Contribution to the Zero‐Field Splitting of S‐State Ions

7 February 1976

journal article
research article
Published by Wiley in Physica Status Solidi (b)

Vol. 73 (2) , 575-586
https://doi.org/10.1002/pssb.2220730224

Abstract

General formulation of overlap and covalency effects for parameters D, E in the spin‐Hamiltonian of S‐state ions using the independent bond approach is developed. The model may be applied to complexes with both arbitrary coordination number and positions of ligands. All local, nonlocal, and distant terms of spin‐spin and spin‐orbit interactions are computed and used both for comparison with previous works on the Mn²⁺ ion with fluorine ligands and for discussion of the origin of the parameter D of octahedral Mn²⁺ and Fe²⁺ ions in garnets. Some of the errors and improper approximations appearing in various papers are discussed.

Keywords

ZERO FIELD SPLITTING

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