Covalency and Electronic Structure of Cu2+ in ZnF2 by EPR

Abstract

With the aid of computer techniques, including a laboratory automation system, accurate computer simulation, and an accurate calculation method, the EPR spectrum of copper doped in zinc fluoride has been analyzed. The observed g values led by a new method to a determination of the coefficients of the Kramer's doublet. Copper hyperfine structure verified these values and fluorine transferred hyperfine structure gave a measure of covalency. The fractional orbital occupation showed predominantly σ bonding which is similar to other reported transition metal ions in ionic insulating crystals. Orbital reduction, though no doubt present, makes only an insignificant and undetectable contribution.