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arXiv:2602.06298 · Physical Review X

Pseudogap, Fermi Liquid, Van Hove Singularity, and Maxima of the Compressibility and of the Knight Shift as a Function of Doping in the Two-Dimensional Hubbard Model

Yu. M. Vil’k, A.–M. S. Tremblay

Published Jun 23, 2026• 0 citations
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Abstract

Qualitative changes in thermodynamic and single-particle properties characterize the transition between the pseudogapped electronic liquid and the Fermi liquid. Recent cold-atom experiments on a simulator of the Hubbard model with nearest-neighbor hoppings [L. H. Kendrick , .] showed that the isothermal compressibility κ ( δ ) has a maximum as a function of doping δ . Here, we use the two-particle self-consistent plus approach to explain these experiments and connect the maximum in κ ( δ ) to the transformation of the single-particle spectrum from the pseudogapped to the metallic regime. This elucidates the nature of the pseudogap. Specifically, the maximum in κ ( δ ) practically coincides with the doping at which the precursor of the lower ( π , π ) spin-density-wave (SDW) band at the antinodal point crosses the zero-frequency ω = 0 . The Knight shift χ sp ( 0 , 0 ) ( δ ) , as a function of doping, should also have a maximum. In addition, we demonstrate that two-particle self-consistent plus correctly predicts a maximum in the temperature dependence of the Knight shift χ sp ( 0 , 0 ) ( T ) , consistent with recent ultracold-atom experiments [T. Chalopin , .]. The maxima in both quantities should exist, at sufficiently low temperatures ( T ), in both the intermediate U ≈ U Mott and weak U < U Mott interaction limits. In both limits, the mechanism is critical thermal SDW fluctuations. At the antinodal pseudogap, the correlation length at δ max ( T ) can be small, controlled not by static but by dynamic critical thermal fluctuations. We also find that the SDW fluctuations are incommensurate at δ = δ max . We predict that, at low T , the multiple peaks in the spin susceptibility in the incommensurate case lead to more than two SDW precursor peaks in the spectral function and density of states. By allowing access to parameter regimes relevant to cuprates—including further-neighbor hopping ( t ′ , t ′′ ) and low temperatures, our work provides a high-impact tool for further studies by the broader community.

DOI
10.1103/7v3y-tbbr

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Qualitative changes in thermodynamic and single-particle properties characterize the transition between the pseudogapped electronic liquid and the Fermi liquid. Recent cold-atom experiments on a simulator of the Hubbard model with nearest-neighbor hoppings [L. H. Kendrick , .] showed that the isothermal compressibility κ ( δ ) has a maximum as a function of doping δ . Here, we use the two-particle self-consistent plus approach to explain these experiments and connect the maximum in κ ( δ ) to the transformation of the single-particle spectrum from the pseudogapped to the metallic regime. This elucidates the nature of the pseudogap. Specifically, the maximum in κ ( δ ) practically coincides with the doping at which the precursor of the lower ( π , π ) spin-density-wave (SDW) band at the antinodal point crosses the zero-frequency ω = 0 . The Knight shift χ sp ( 0 , 0 ) ( δ ) , as a function of doping, should also have a maximum. In addition, we demonstrate that two-particle self-consistent plus correctly predicts a maximum in the temperature dependence of the Knight shift χ sp ( 0 , 0 ) ( T ) , consistent with recent ultracold-atom experiments [T. Chalopin , .]. The maxima in both quantities should exist, at sufficiently low temperatures ( T ), in both the intermediate U ≈ U Mott and weak U < U Mott interaction limits. In both limits, the mechanism is critical thermal SDW fluctuations. At the antinodal pseudogap, the correlation length at δ max ( T ) can be small, controlled not by static but by dynamic critical thermal fluctuations. We also find that the SDW fluctuations are incommensurate at δ = δ max . We predict that, at low T , the multiple peaks in the spin susceptibility in the incommensurate case lead to more than two SDW precursor peaks in the spectral function and density of states. By allowing access to parameter regimes relevant to cuprates—including further-neighbor hopping ( t ′ , t ′′ ) and low temperatures, our work provides a high-impact tool for further studies by the broader community.
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.
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Many correlated materials display a quantum-critical point between a paramagnetic and a spin-density wave (SDW) state. The SDW wave vector connects points, so-called hot spots, on opposite sides of the Fermi surface. The Fermi velocities at these pairs of points are in general not parallel. Here, we consider the case where pairs of hot spots coalesce, and the wave vector $(\ensuremath{\pi},\ensuremath{\pi})$ of the SDW connects hot spots with parallel Fermi velocities. Using the specific example of electron-doped cuprates, we first show that Kanamori screening and generic features of the Lindhard function make this case experimentally relevant. The temperature dependence of the correlation length, the spin susceptibility, and the self-energy at the hot spots are found using the two-particle self-consistent theory and specific numerical examples worked out for band and interaction parameters characteristic of the electron-doped cuprates. While the curvature of the Fermi surface at the hot spots leads to deviations from perfect nesting, the pseudonesting conditions lead to drastic modifications of the temperature dependence of these physical observables: Neglecting logarithmic corrections, the correlation length $\ensuremath{\xi}$ scales like 1/T1/T1/T, namely, z=1z=1z=1 instead of the naive z=2z=2z=2, the $(\ensuremath{\pi},\ensuremath{\pi})$ static spin susceptibility $\ensuremath{\chi}$ like 1/T1/\sqrt{T}1/T​, and the imaginary part of the self-energy at the hot spots like T3/2{T}^{3/2}T3/2. The correction ${T}_{1}^{\ensuremath{-}1}\ensuremath{\sim}{T}^{3/2}$ to the Korringa NMR relaxation rate is subdominant. We also consider this problem at zero temperature, or for frequencies larger than temperature, using a field-theoretical model of gapless collective bosonic modes (SDW fluctuations) interacting with fermions. The imaginary part of the retarded fermionic self-energy close to the hot spots scales as $\ensuremath{-}{\ensuremath{\omega}}^{3/2}\mathrm{ln}\ensuremath{\omega}$. This is less singular than earlier predictions of the form $\ensuremath{-}\ensuremath{\omega}\mathrm{ln}\ensuremath{\omega}$. The difference arises from the effects of umklapp terms that were not included in previous studies.
Long-wavelength spin fluctuations prohibit antiferromagnetic long-range order at finite temperature in two dimensions. Nevertheless, the correlation length starts to grow rapidly at a crossover temperature, leading to critical slowing down and to a renormalized-classical regime over a wide range of temperature, between a fraction of the mean-field transition temperature and the zero-temperature ordered state. This leads to a single-particle pseudogap of the kind observed in electron-doped cuprates. Very few theoretical methods can claim an accurate description of this regime. The challenge is that in this regime Fermi-liquid quasiparticles are already destroyed and new quasiparticles of the ordered state are not fully formed yet. Here, we study this problem for the two-dimensional Hubbard model by first generalizing the two-particle self-consistent approach. Using a special algorithm, spin fluctuations are treated in the thermodynamic limit even for large correlation lengths. The effects of Kanamori-Br\"uckner screening, of classical and of quantum fluctuations are taken into account. Results are presented at half filling for the one-band Hubbard model with nearest-neighbor hopping. They agree well with available benchmark diagrammatic quantum Monte Carlo at high temperature where the pseudogap opens up. In addition to temperature-dependent spectral properties, we find quantum corrections to the zero-temperature renormalized mean-field antiferromagnetic gap. Finally, analytic continuation of the Matsubara results for spectral functions show that the pseudogap opens up at significantly higher temperature than was previously identified based on the Matsubara data only.
When a van Hove singularity is located in the vicinity of the Fermi level, the electronic scattering rate acquires a nonanalytic contribution. This invalidates basic assumptions of Fermi liquid theory and within treatments based on perturbation theory leads to a non-Fermi liquid self-energy and transport properties. Such anomalies are shown to also occur in the strongly correlated metallic state within dynamical mean-field theory. We consider the Hubbard model on a two-dimensional square lattice with nearest- and next-nearest-neighbor hoppings within the single-site dynamical mean-field theory. At temperatures on the order of the low-energy scale T0{T}_{0}T0​ an unusual maximum emerges in the imaginary part of the self-energy which is renormalized toward the Fermi level for finite doping. At zero temperature this double-well structure is suppressed but an anomalous energy dependence of the self-energy remains. For the frustrated Hubbard model on the square lattice with next-nearest-neighbor hopping, the presence of the van Hove singularity changes the asymptotic low-temperature behavior of the resistivity from a Fermi liquid to non-Fermi liquid dependency as function of doping. The results of this work are discussed regarding their relevance for high-temperature cuprate superconductors.
A quantum critical point is found in the phase diagram of the two-dimensional Hubbard model [Vidhyadhiraja et al., Phys. Rev. Lett. 102, 206407 (2009)]. It is due to the vanishing of the critical temperature associated with a phase-separation transition, and it separates the non-Fermi-liquid region from the Fermi liquid. Near the quantum critical point, the pairing is enhanced since the real part of the bare ddd-wave pairing susceptibility exhibits an algebraic divergence with decreasing temperature, replacing the logarithmic divergence found in a Fermi liquid [Yang et al., Phys. Rev. Lett. 106, 047004 (2011)]. In this paper, we explore the single-particle and transport properties near the quantum critical point using high-quality estimates of the self-energy obtained by direct analytic continuation of the self-energy from the continuous-time quantum Monte Carlo method. We focus mainly on a van Hove singularity coming from the relatively flat dispersion that crosses the Fermi level near the quantum critical filling. The flat part of the dispersion orthogonal to the antinodal direction remains pinned near the Fermi level for a range of doping that increases when we include a negative next-near-neighbor hopping ${t}^{\ensuremath{'}}$ in the model. For comparison, we calculate the bare ddd-wave pairing susceptibility for noninteracting models with the usual two-dimensional tight-binding dispersion and a hypothetical quartic dispersion. We find that neither model yields a van Hove singularity that completely describes the critical algebraic behavior of the bare ddd-wave pairing susceptibility found in the numerical data. The resistivity, thermal conductivity, thermopower, and the Wiedemann-Franz law are examined in the Fermi liquid, marginal Fermi liquid, and pseudogap doping regions. A negative next-near-neighbor hopping ${t}^{\ensuremath{'}}$ increases the doping region with marginal Fermi liquid character. Both TTT and negative ${t}^{\ensuremath{'}}$ are relevant variables for the quantum critical point, and both the transport and the displacement of the van Hove singularity with filling suggest that they are qualitatively similar in their effect.