Volume 88, Number 3, November 2009
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||19 November 2009|
Accurate evaluation of magnetic coupling between atoms with numerous open shells: An ab initio method
CRISMAT, ENSICAEN-CNRS UMR6508 - 6 bd. Maréchal Juin, 14050 Caen, France, EU
Corresponding author: firstname.lastname@example.org
Accepted: 21 October 2009
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.
PACS: 71.15.-m – Methods of electronic structure calculations / 71.15.Qe – Excited states: methodology
© EPLA, 2009
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.