Paper detail

Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method

We propose a new ab initio method designed for the accurate calculation of effective exchange integrals between atoms with numerous open-shells. This method applies to ferromagnetic as well as antiferromagnetic exchange, direct or ligand-mediated exchange. Test calculations on high spin transition metal oxides such as KNiF3, Ba2CoS3 or YMnO3 exhibit a very good accuracy compared either to the best ab initio calculations --when those are feasible-- and with experimental evaluations.