Magnetism of Ba4Ru3O10 revealed by density functional calculations: Structural trimers behaving as coupled magnetic dimers
Abstract
Density-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 intertrimer couplings