Unconventional magnetism as a consequence of the charge disproportionation and the molecular orbital formation in Ba4Ru3O10

Abstract

The magnetic and electronic properties of Ba 4Ru 3O 10 were investigated by the ab initio and model calculations. It is shown that nonmagnetic ground state of the one-third Ru4 + ions is not due to the correlation effects. It is rather caused by the charge disproportionation between crystallographically different Ru and the molecular orbital formation in the Ru's trimer. © 2012 American Physical Society.