BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling

Abstract

We investigate the 5d transition metal oxide BaOsO${}_3$ within a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT), using a matrix-product-state impurity solver. BaOsO${}_3$ has 4 electrons in the t${}_{2g}$ shell akin to ruthenates but stronger spin-orbit coupling (SOC) and is thus expected to reveal an interplay of Hund's metal behavior with SOC. We explore the paramagnetic phase diagram as a function of SOC and Hubbard interaction strengths, identifying metallic, band (van-Vleck) insulating and Mott insulating regions. At the physical values of the two couplings we find that BaOsO${}_3$ is still situated inside the metallic region and has a moderate quasiparticle renormalization $m^{\ast }/m\approx 2$; consistent with specific heat measurements. SOC plays an important role in suppressing electronic correlations (found in the vanishing SOC case) through the splitting of a van-Hove singularity (vHs) close to the Fermi energy, but is insufficient to push the material into an insulating van-Vleck regime. In spite of the strong effect of SOC, BaOsO${}_3$ can be best pictured as a moderately correlated Hund's metal.

arXiv comment12 pages, 7 figures

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