| Autor: |
Gellé, Alain, Varignon, Julien, Lepetit, Marie-Bernadette |
| Rok vydání: |
2009 |
| Předmět: |
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| Zdroj: |
Europhysics Letters (EPL) 88, 3 (2009) 37003 |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1209/0295-5075/88/37003 |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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