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Magnon heat transport in a 2D Mott insulator.

Wen O. Wang, Jixun K. Ding, Brian Moritz, Edwin W. Huang, Thomas Devereaux

Published Sep 2, 2021• 1 citation
OpenAlex

Abstract

Whether or not anomalies in the thermal conductivity from 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 $\kappa$ and specific heat $c_v$ of the half-filled 2D single-band Hubbard model using the numerically exact determinant quantum Monte Carlo algorithm and maximum entropy analytic continuation. Both $c_v$ and $\kappa$ possess two peaks as a function of temperature, with scales related to the Hubbard interaction energy $U$ and spin superexchange energy $J$, respectively. At low temperatures where the charge degrees of freedom are gapped-out, our results for the contribution to both $c_v$ and the Drude weight associated with $\kappa$ from the kinetic energy agree well with spin-wave theory for the spin-$\frac{1}{2}$ antiferromagnetic Heisenberg model.

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Whether or not anomalies in the thermal conductivity from 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 κ\kappaκ and specific heat cvc_vcv​ of the half-filled 2D single-band Hubbard model using the numerically exact determinant quantum Monte Carlo algorithm and maximum entropy analytic continuation. Both cvc_vcv​ and κ\kappaκ possess two peaks as a function of temperature, with scales related to the Hubbard interaction energy UUU and spin superexchange energy JJJ, respectively. At low temperatures where the charge degrees of freedom are gapped-out, our results for the contribution to both cvc_vcv​ and the Drude weight associated with κ\kappaκ from the kinetic energy agree well with spin-wave theory for the spin-12\frac{1}{2}21​ antiferromagnetic Heisenberg model.
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.
Quantum Monte Carlo results for the specific heat c of the two-dimensional Hubbard model are presented. At half filling it was observed that c\ensuremath{\sim}T2{\mathrm{T}}^{2}T2 at very low-temperatures. Two distinct features were also identified: a low-temperature peak related to the spin degrees of freedom and a higher-temperature broad peak related to the charge degrees of freedom. Away from half filling the spin-induced feature slowly disappears as a function of hole doping while the charge feature moves to lower temperature. A comparison with experimental results for the high-temperature cuprates is discussed.
In order to investigate the thermal properties (specific heat, magnetic susceptibility, entropy, internal energy, and some correlation functions) of the one-dimensional half-filled-band Hubbard model, we have studied linear chains and rings containing two to six atoms, by performing machine calculations. Supplementing the low-temperature behavior obtained from the exact solution for the infinite chain by Lieb and Wu, our results should be suggestive of the properties of the infinite system throughout the entire temperature domain. It is shown that when the ratio of the correlation energy UUU to the total width $\ensuremath{\Delta}$ of the band of single-particle excitations is larger than 1, the specific heat has two peaks. The high-temperature peak arises from the gradual metal-insulator transition (or the gradual formation of local moments), while the low-temperature peak is associated with the antiferromagnetic short-range ordering. When $\frac{U}{\ensuremath{\Delta}}$ becomes small, the two peaks merge into one. This picture is consistent with all other thermal properties, including correlation functions. The high-temperature properties are compared with the results predicted by Hubbard's approximate theory based on the truncation of the equations of motion of the Green's functions.
In light of recent experimental data indicating a substantial thermal Hall effect in square lattice antiferromagnetic Mott insulators, we investigate whether a simple Mott insulator can sustain a finite thermal Hall effect. We verify that the answer is "no" if one performs calculations within a spin-only low-energy effective spin model with noninteracting magnons. However, by performing determinant quantum Monte Carlo simulations, we show the single-band t-t^{'}-U Hubbard model coupled to an orbital magnetic field does support a finite thermal Hall effect when t^{'}≠0 and B≠0 in the Mott insulating phase. We argue that the (carrier agnostic) necessary conditions for observing a finite thermal Hall effect are time-reversal and particle-hole symmetry breaking. By considering magnon-magnon scattering using a semiclassical Boltzmann analysis, we illustrate a physical mechanism by which finite transverse thermal conductivity may arise, consistent with our symmetry argument and numerical results. Our results indicate that square and triangular lattices with SU(2) symmetry can support a finite thermal Hall effect and call for a critical reexamination of thermal Hall effect data in insulating magnets, as the magnon contribution should not be excluded a priori.
Recent experiments on cuprates show that as a function of doping, the normal-state specific heat sharply peaks at the doping ${\ensuremath{\delta}}^{*}$, where the pseudogap ends at low temperature. This finding is taken as the thermodynamic signature of a quantum critical point, whose nature has not yet been identified. Here we present calculations for the two-dimensional Hubbard model in the doped Mott insulator regime, which indicate that the specific heat anomaly can arise from the finite-temperature critical end point of a first-order transition between a pseudogap phase with dominant singlet correlations and a metal. As a function of doping at the temperature of the end point, the specific heat diverges. Upon increasing temperature, the peak becomes broader. The diverging correlation length is associated with uniform density fluctuations. No broken symmetries are needed. These anomalies also occur at half-filling as a function of interaction strength, and are relevant for organic superconductors and ultracold atoms.
Though most fermionic Mott insulators order at low temperatures, ordering is ancillary to their insulating behavior. Our emphasis here is on disentangling ordering from the intrinsic strongly correlated physics of a doped half-filled band. To this end, we focus on the two-dimensional Hubbard model. Because the charge gap arises from on-site correlations, we have been refining the nonperturbative approach of Matsumoto and Mancini [Phys. Rev. B 55, 2095 (1997)] which incorporates local physics. Crucial to this method is a self-consistent two-site dynamical cluster expansion which builds in the nearest-neighbor energy scale J. At half-filling, we find that the spectral function possesses a gap of order U and is devoid of any coherent quasiparticle peaks although ordering or charge fractionalization are absent. At low temperatures, local antiferromagnetic correlations emerge. In the doped case, we find that the Fermi surface exceeds the Luttinger volume. The breakdown of Luttinger's theorem in the underdoped regime is traced both to the dynamically generated Mott gap as well to a nonvanishing of the imaginary part of the self-energy at the Fermi level. Spectral weight transfer across the Mott gap also emerges as a ubiquitous feature of a doped Mott insulator and suggests that high- and low-energy scales are inseparable. Additionally in the underdoped regime, we find that a pseudogap exists in the single-particle density of states as well as in the heat capacity. The pseudogap (which is set by the energy scale t2/U){t}^{2}/U)t2/U) is argued to be a ubiquitous feature of a lightly doped Mott state and simply represents the fact that hole transport involves double occupancy. In analogy with the Mott gap and antiferromagnetism, we propose that ordering may also accompany the formation of a pseudogap. We suggest a current pattern within a one-band model that preserves translational but breaks time-reversal symmetry along the canonical x and y axes but not along $x=\ifmmode\pm\else\textpm\fi{}y$ that is consistent with the experimental observations. Finally, we show that the Hall coefficient in a doped Mott insulator must change sign at a doping level x<1/3.x<1/3.x<1/3. The sign change is tied to a termination of strong correlation physics in the doped Mott state.