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Suppression Of Magnetism In Ba5Alir2O11: Interplay Of Hund's Coupling, Molecular Orbitals, And Spin-Orbit Interaction, Sergey V. Streltsov, Gang Cao, Daniel I. Khomskii

Center for Advanced Materials Faculty Publications

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's rule exchange interaction to reduce total magnetic moment of the …