Sr${}_2$MoO${}_4$ and Sr${}_2$RuO${}_4$: Disentangling the Roles of Hund's and van Hove Physics

Abstract

Sr${}_2$MoO${}_4$ is isostructural to the unconventional superconductor Sr${}_2$RuO${}_4$ but with two electrons instead of two holes in the Mo/Ru-t${}_{2g}$ orbitals. Both materials are Hund's metals, but while Sr${}_2$RuO${}_4$ has a van Hove singularity in close proximity to the Fermi surface, the van Hove singularity of Sr${}_2$MoO${}_4$ is far from the Fermi surface. By using density functional plus dynamical mean-field theory we determine the relative influence of van Hove and Hund's metal physics on the correlation properties. We show that theoretically predicted signatures of Hund's metal physics occur on the occupied side of the electronic spectrum of Sr${}_2$MoO${}_4$, identifying Sr${}_2$MoO${}_4$ as an ideal candidate system for a direct experimental confirmation of the theoretical concept of Hund's metals via photoemission spectroscopy.

11 pages, 10 figures

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• Continuous-time Monte Carlo methods for quantum impurity models
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• Spectral functions in one-dimensional quantum systems at T>0
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• The Fermi surface of Sr2RuO4: spin-orbit and anisotropic Coulomb interaction effects
• Strongly correlated materials from a numerical renormalization group perspective: How the Fermi-liquid state of Sr${}_2$RuO${}_4$ emerges
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• Multi-orbital physics in Fermi liquids prone to magnetic order
• Hall coefficient signals orbital differentiation in the Hund's metal Sr${}_2$RuO${}_4$

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• Superconductivity in Correlated Multi-Orbital Systems with Spin-Orbit Coupling: Coexistence of Even- and Odd-Frequency Pairing and the Case of Strontium Ruthenate
• Differentiating Hund from Mott physics in a three-band Hubbard-Hund model: Temperature dependence of spectral, transport, and thermodynamic properties
• Interplay between spin-orbit coupling and van Hove singularity in the Hund's metallicity of Sr${}_2$RuO${}_4$
• BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling
• Heavy-fermions in frustrated Hund's metal with portions of incipient flat-bands
• Variational Discrete Action Theory
• Electronic structure of the highly conductive perovskite oxide SrMoO${}_3$
• LiV2O4: Hund-Assisted Orbital-Selective Mottness
• Tuning orbital-selective phase transitions in a two-dimensional Hund's correlated system
• Low-energy perspective on two-orbital Hund metals and the case of LaNiO2
• Hund bands in spectra of multiorbital systems
• First-principles study of the electronic, magnetic, and crystal structure of perovskite molybdates
• Frozen spin ratio and the detection of Hund correlations
• Comparative analysis of methods for calculating Hubbard parameters using cRPA
• Minimally Entangled Typical Thermal States Algorithms for Finite Temperature Matsubara Green Functions
• Hund flat band in a frustrated spinel oxide
• Carrier filtering effect for enhanced thermopower in a body-centered tetragonal ruthenate
• Strontium Ferrite Under Pressure: Potential Analogue to Strontium Ruthenate
• Evidence of electron correlation and weak bulk plasmon in SrMoO${}_3$
• Improved estimator for numerical renormalization group calculations of the self-energy
• Finite Temperature Minimal Entangled Typical Thermal States Impurity Solver
• Site-polarized Mott phases competing with a correlated metal in twisted WSe${}_2$
• Formation of CuO${}_2$ sublattices by suppression of interlattice correlations in tetragonal CuO
• Layer controlled orbital selective Mott transition in monolayer nickelate
• Hund's metallicity enhanced by van Hove singularity in cubic perovskite systems