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تسجيل مستخدم جديدAccurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method
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تأليف
Alain Gelle
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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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