Suppression of Magnetism in Ba\u3csub\u3e5\u3c/sub\u3eAlIr\u3csub\u3e2\u3c/sub\u3eO\u3csub\u3e11\u3c/sub\u3e: Interplay of Hund\u27s Coupling, Molecular Orbitals, and Spin-Orbit Interaction

The electronic and magnetic properties of Ba5AlIr2O11 containing Ir-Ir dimers are investigated using the generalized gradient approximation (GGA) and GGA + spin-orbit coupling (SOC) calculations. We found that the strong suppression of the magnetic moment in this compound recently found by Terzic et al. [Phys. Rev. B 91, 235147 (2015)] is not due to charge ordering but is related to the joint effect of the spin-orbit interaction and strong covalency, resulting in the formation of metal-metal bonds. They conspire and act against the intraatomic Hund\u27s rule exchange interaction to reduce total magnetic moment of the dimer. We argue that the same mechanism could be relevant for other 4d and 5d dimerized transition metal compounds