Differentiating Hund from Mott physics in a three-band Hubbard-Hund model: Temperature dependence of spectral, transport, and thermodynamic properties

Stadler, K. M.; Kotliar, G.; Lee, S.-S. B.; Weichselbaum, Andreas; von Delft, J.

doi:10.1103/physrevb.104.115107

Differentiating Hund from Mott physics in a three-band Hubbard-Hund model: Temperature dependence of spectral, transport, and thermodynamic properties

Journal Article · Tue Sep 07 04:00:00 EDT 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.104.115107· OSTI ID:1819294

^[1]; Kotliar, G. ^[2]; ^[1]; ^[3]; ^[1]

Ludwig-Maximilians-Univ. München, Munich (Germany)
Rutgers Univ., Piscataway, NJ (United States)
Ludwig-Maximilians-Univ. München, Munich (Germany); Brookhaven National Lab. (BNL), Upton, NY (United States)

We study the interplay between Mott physics, driven by Coulomb repulsion U, and Hund physics, driven by Hund's coupling J, for a minimal model for Hund metals, the orbital-symmetric three-band Hubbard-Hund model (3HHM) for a lattice filling of 1/3. Hund-correlated metals are characterized by spin-orbital separation (SOS), a Hund's-rule-induced two-stage Kondo-type screening process, in which spin screening occurs at much lower energy scales than orbital screening. By contrast, in Mott-correlated metals, lying close to the phase boundary of a metal-insulator transition, the SOS window becomes negligibly small and the Hubbard bands are well separated. Using dynamical mean-field theory and the numerical renormalization group as real-frequency impurity solver, we identify numerous fingerprints distinguishing Hundness from Mottness in the temperature dependence of various physical quantities. Furthermore, These include ARPES-type spectra, the local self-energy, static local orbital and spin susceptibilities, resistivity, thermopower, and lattice and impurity entropies. Our detailed description of the behavior of these quantities within the context of a simple model Hamiltonian will be helpful for distinguishing Hundness from Mottness in experimental and theoretical studies of real materials.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0012704

OSTI ID:: 1819294

Report Number(s):: BNL--222102-2021-JAAM

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 11 Vol. 104; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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