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arXiv · 0904.4231

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

Alain Gellé·Julien Varignon·Marie-Bernadette Lepetit
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Abstract

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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Alain Gellé, Julien Varignon, Marie-Bernadette Lepetit. 2009-04-27. Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method. https://doi.org/10.1209/0295-5075/88/37003

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