BaOsO3: A Hund's metal in the presence of strong spin-orbit coupling

• Published in: Physical review. B 2021-04, Vol.103 (16)
• Main Authors: Bramberger, Max, Mravlje, Jernej, Grundner, Martin, Schollwöck, Ulrich, Zingl, Manuel
• Format: Article
• Language: English
• Subjects: Couplings; Density functional theory; Elementary excitations; Mean field theory; Phase diagrams; Spin-orbit interactions; Transition metal oxides
• ISSN: 2469-9950; 2469-9969
• DOI: 10.1103/PhysRevB.103.165133

We investigate the 5d transition metal oxide BaOsO3 within a combination of density functional theory and dynamical mean-field theory, using a matrix-product-state impurity solver. BaOsO3 has four electrons in the t2g 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 BaOsO3 is still situated inside the metallic region and has a moderate quasiparticle renormalization m∗/m ≈ 2, consistent with specific heat measurements. SOC leads to a splitting of a van Hove singularity close to the Fermi energy and a subsequent reduction of electronic correlations (found in the vanishing SOC case), but the SOC strength is insufficient to push the material into an insulating van Vleck regime. In spite of the strong effect of SOC, BaOsO3 can be best pictured as a moderately correlated Hund's metal.