Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2−

Abstract

The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations (‘magnetic moment densities’), are investigated for the Ln(COT)₂⁻ series. The densities are obtained from ab-initio calculations including spin–orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets.