Accurate evaluation of magnetic coupling between atoms with numerous open shells: An ab initio methodA. Gellé, J. Varignon and M.-B. Lepetit
CRISMAT, ENSICAEN-CNRS UMR6508 - 6 bd. Maréchal Juin, 14050 Caen, France, EU
received 27 May 2009; accepted in final form 21 October 2009; published November 2009
published online 19 November 2009
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.
71.15.-m - Methods of electronic structure calculations.
71.15.Qe - Excited states: methodology.
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