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

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

2009-04-27

arxiv.org/abs/0904.4231v2

Europhysics Letters (EPL) 88, 3 (2009) 37003

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

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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