ANGULAR OVERLAP MODEL PARAMETERIZATION OF ANDERSON SUPEREXCHANGE THEORY .1. A QUANTIFICATION OF GOODENOUGH-KANAMORI RULES

A parameterisation of Anderson's exchange formulas on the basis of an extension of the angular overlap model (AOM) is proposed. Transfer integrals are expressed in terms of the metal-metal and metal-ligand bonding parameters, which can be estimated from independent spectroscopic studies, or calculated using solid state expressions. Analytical expressions for the transfer integrals between various d-orbitals, appropriate for cubic crystal lattices, comprising octahedra sharing common vertices and common edges serve as a quantification of the Goodenough-Kanamori rules. On the basis of the present parameterisation we give an explanation of the "exchange integral versus bond-distance" dependence. Some potential applications of the model are briefly discussed.