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arXiv:2208.08816 · Physical review. B./Physical review. B

Thermal conductivity and heat diffusion in the two-dimensional Hubbard model

Martin Ulaga, Jernej Mravlje, Peter Prelovšek, J. Kokalj

Published Dec 15, 2022• 9 citations
arXivHTMLPDF

Abstract

We study the electronic thermal conductivity ${\ensuremath{\kappa}}_{\text{el}}$ and the thermal diffusion constant ${D}_{\text{Q,el}}$ in the square lattice Hubbard model using the finite-temperature Lanczos method. We make use of the Nernst-Einstein relation for thermal transport and connect the strong nonmonotonous temperature dependence of ${\ensuremath{\kappa}}_{\text{el}}$ to that of ${D}_{\text{Q,el}}$ and the electronic specific heat ${c}_{\text{el}}$. We present also the results for the Heisenberg model on a square lattice and ladder geometries. We study the effects of doping and consider the doped case also with the dynamical mean-field theory. We show that ${\ensuremath{\kappa}}_{\text{el}}$ is below the corresponding Mott-Ioffe-Regel value in almost all calculated regimes, while the mean free path is typically above or close to lattice spacing. We discuss the opposite effect of quasiparticle renormalization on charge and heat diffusion constants. We calculate the Lorenz ratio and show that it differs from the Sommerfeld value. We discuss our results in relation to experiments on cuprates. Additionally, we calculate the thermal conductivity of overdoped cuprates within the anisotropic marginal Fermi liquid phenomenological approach.

DOI
10.1103/physrevb.106.245123

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We study the electronic thermal conductivity \ensuremathκel{\ensuremath{\kappa}}_{\text{el}}\ensuremathκel​ and the thermal diffusion constant DQ,el{D}_{\text{Q,el}}DQ,el​ in the square lattice Hubbard model using the finite-temperature Lanczos method. We make use of the Nernst-Einstein relation for thermal transport and connect the strong nonmonotonous temperature dependence of \ensuremathκel{\ensuremath{\kappa}}_{\text{el}}\ensuremathκel​ to that of DQ,el{D}_{\text{Q,el}}DQ,el​ and the electronic specific heat cel{c}_{\text{el}}cel​. We present also the results for the Heisenberg model on a square lattice and ladder geometries. We study the effects of doping and consider the doped case also with the dynamical mean-field theory. We show that \ensuremathκel{\ensuremath{\kappa}}_{\text{el}}\ensuremathκel​ is below the corresponding Mott-Ioffe-Regel value in almost all calculated regimes, while the mean free path is typically above or close to lattice spacing. We discuss the opposite effect of quasiparticle renormalization on charge and heat diffusion constants. We calculate the Lorenz ratio and show that it differs from the Sommerfeld value. We discuss our results in relation to experiments on cuprates. Additionally, we calculate the thermal conductivity of overdoped cuprates within the anisotropic marginal Fermi liquid phenomenological approach.
We study charge and heat transport in the square lattice Hubbard model at strong coupling using the finite-temperature Lanczos method. We construct the diffusion matrix and estimate the effect of thermoelectric terms on diffusive and hydrodynamic time evolution. The thermoelectric terms prevent the interpretation of the diffusion in terms of a single time scale. We discuss our results in relation to cold-atom experiments and measurements of heat conductivity based on the measurements of heat diffusion.
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Whether or not anomalies in the thermal conductivity in insulating cuprates can be attributed to antiferromagnetic order and magnons in a 2D Mott insulator remains an intriguing open question. To shed light on this issue, we investigate the thermal conductivity $\ensuremath{\kappa}$ and its relationship with the specific heat cv{c}_{v}cv​ in the half-filled 2D single-band Hubbard model, using the numerically exact determinant quantum Monte Carlo algorithm and maximum entropy analytic continuation. At low temperatures where the charge degrees of freedom are gapped-out and cv{c}_{v}cv​ exhibits a clear magnon peak, we observe that thermal conductivity $\ensuremath{\kappa}$ also tends to form a peak at similar temperatures. Reducing temperature further produces a sharp upturn in $\ensuremath{\kappa}$, associated with an increasing mean-free path. We identify this as the high-temperature side of the anomalous peak in insulating cuprates, where the mean-free path eventually is cut off by other scattering effects, including phonons, disorder, and physical size. Different scattering effects in our model are identified and analyzed in the thermal diffusivity.
High-temperature bad-metal transport has been recently studied both theoretically and in experiments as one of the key signatures of strong electronic correlations. Here we use the dynamical mean field theory and its cluster extensions, as well as the finite-temperature Lanczos method to explore the influence of lattice frustration on the thermodynamic and transport properties of the Hubbard model at high temperatures. We consider the triangular and the square lattices at half-filling and at 15% hole doping. We find that for $T\ensuremath{\gtrsim}1.5t$ the self-energy becomes practically local, while the finite-size effects become small at lattice size $4\ifmmode\times\else\texttimes\fi{}4$ for both lattice types and doping levels. The vertex corrections to optical conductivity, which are significant on the square lattice even at high temperatures, contribute less on the triangular lattice. We find approximately linear temperature dependence of dc resistivity in doped Mott insulator for both types of lattices.
We derive analytical expressions for the spectral moments of the dynamical response functions of the Hubbard model using the high-temperature series expansion. We consider generic dimension ddd as well as the infinite-ddd limit, arbitrary electron density nnn, and both finite and infinite repulsion UUU. We use moment-reconstruction methods to obtain the one-electron spectral function, the self-energy, and the optical conductivity. They are all smooth functions at high temperature and, at large UUU, they are featureless with characteristic widths of the order of the lattice hopping parameter ttt. In the infinite-ddd limit, we compare the series expansion results with accurate numerical renormalization group and interaction expansion quantum Monte Carlo results. We find excellent agreement down to surprisingly low temperatures, throughout most of the bad-metal regime, which applies for $T\ensuremath{\gtrsim}(1\ensuremath{-}n)D$, the Brinkman-Rice scale. The resistivity increases linearly in TTT at high temperature without saturation. This results from the 1/T1/T1/T behavior of the compressibility or kinetic energy, which play the role of the effective carrier number. In contrast, the scattering time (or diffusion constant) saturates at high TTT. We find that $\ensuremath{\sigma}(n,T)\ensuremath{\approx}(1\ensuremath{-}n)\ensuremath{\sigma}(n=0,T)$ to a very good approximation for all nnn, with $\ensuremath{\sigma}(n=0,T)\ensuremath{\propto}t/T$ at high temperatures. The saturation at small nnn occurs due to a compensation between the density dependence of the effective number of carriers and that of the scattering time. The TTT dependence of the resistivity displays a kneelike feature which signals a crossover to the intermediate-temperature regime where the diffusion constant (or scattering time) starts increasing with decreasing TTT. At high temperatures, the thermopower obeys the Heikes formula, while the Wiedemann-Franz law is violated with the Lorenz number vanishing as 1/T21/{T}^{2}1/T2. The relevance of our calculations to experiments probing high-temperature transport in materials with strong electronic correlations or ultracold atomic gases in an optical lattice is briefly discussed.
The spin and electronic spectra of the two-dimensional Hubbard model doped away from half-filling (n\ensuremath{\simeq}0.9) are calculated in a conserving fluctuation-exchange approximation for coupling U/t up to 7 and temperature down to 30 K. We find neither a spin-density wave nor a superconducting instability. The energy of the overdamped collective spin mode decreases as T decreases and U/t increases. The Wiedemann-Franz ratio of the thermal and electrical conductivities becomes smaller than the Sommerfeld value. We make comparison with experimental data on cuprates.