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Article Dans Une Revue EPL - Europhysics Letters Année : 2009

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

Résumé

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.
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Dates et versions

hal-00379189 , version 1 (27-04-2009)
hal-00379189 , version 2 (07-12-2009)

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Alain Gellé, Julien Varignon, Marie-Bernadette Lepetit. Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method. EPL - Europhysics Letters, 2009, 88 (3), pp.37003. ⟨hal-00379189v2⟩
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