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Condensed Matter > Strongly Correlated Electrons
Title: BaOsO$_3$: A Hund's metal in the presence of strong spin-orbit coupling
(Submitted on 10 Dec 2020 (v1), last revised 19 Apr 2021 (this version, v2))
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 $m^*/m \approx 2$; 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.
Submission history
From: Max Bramberger [view email][v1] Thu, 10 Dec 2020 11:34:26 GMT (273kb,D)
[v2] Mon, 19 Apr 2021 15:56:03 GMT (291kb,D)
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