Magnetism of Ba4Ru3 O10 revealed by density functional calculations : structural trimers behaving as coupled magnetic dimers

International audienceDensity functional calculations have been carried out to investigate the origin of the peculiar magnetic properties of Ba4Ru3O10. These calculations suggest that, under the influence of Ru-Ru covalent bonding, structural trimers behave in this compound as strong S = 1 antiferromagnetic dimers ordering below TN under the influence of weaker inter-trimer couplings