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arXiv:2606.10976 · Chinese Physics Letters

Thermal Signatures of the Slater–Mott Crossover in the Hubbard Model: From Double Occupancy to Antiferromagnetic Correlation Length

Mingzhong Lu, Yu-Feng Song, Youjin Deng, Yuan-Yao He

Published Sep 29, 2026• 0 citations
arXivHTMLPDF

Abstract

Abstract The interaction-driven crossover from a Slater insulator to a Mott insulator in the Néel-ordered ground state of the Hubbard model is a fundamental paradigm of strongly correlated electrons, yet its quantitative characterization has remained elusive. Here we establish a clear and experimentally accessible thermal criterion for this crossover via the sign change of the temperature derivative of double occupancy, ( ∂D / ∂T ) U , near zero temperature. In the Slater regime, ( ∂D / ∂T ) U > 0 reflects the major role of charge fluctuations; in the Mott regime, the anomalous ( ∂D / ∂T ) U < 0, a manifestation of the Pomeranchuk effect, signals the dominance of low-energy spin superexchange physics. Using exact diagonalization and numerically exact quantum Monte Carlo simulations, we demonstrate that this criterion determines the crossover boundary at U cross / t = 4.0(2) for the half-filled two-dimensional Hubbard model. Furthermore, we obtain a consistent boundary independently from the maximum in the antiferromagnetic correlation length, which also arises from the superexchange physics. These two thermal signatures are theoretically unified through the local minimum of thermal entropy versus interaction U at low temperatures. Our results offer a direct, measurable, and physically intuitive framework to identify the SlaterMott crossover in optical lattice experiments.

DOI
10.1088/0256-307x/43/11/110702

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Abstract The interaction-driven crossover from a Slater insulator to a Mott insulator in the Néel-ordered ground state of the Hubbard model is a fundamental paradigm of strongly correlated electrons, yet its quantitative characterization has remained elusive. Here we establish a clear and experimentally accessible thermal criterion for this crossover via the sign change of the temperature derivative of double occupancy, ( ∂D / ∂T ) U , near zero temperature. In the Slater regime, ( ∂D / ∂T ) U > 0 reflects the major role of charge fluctuations; in the Mott regime, the anomalous ( ∂D / ∂T ) U < 0, a manifestation of the Pomeranchuk effect, signals the dominance of low-energy spin superexchange physics. Using exact diagonalization and numerically exact quantum Monte Carlo simulations, we demonstrate that this criterion determines the crossover boundary at U cross / t = 4.0(2) for the half-filled two-dimensional Hubbard model. Furthermore, we obtain a consistent boundary independently from the maximum in the antiferromagnetic correlation length, which also arises from the superexchange physics. These two thermal signatures are theoretically unified through the local minimum of thermal entropy versus interaction U at low temperatures. Our results offer a direct, measurable, and physically intuitive framework to identify the SlaterMott crossover in optical lattice experiments.
The interaction-driven evolution from a Fermi liquid to a Mott insulator is a hallmark of strongly correlated fermion systems. In this work, we present a {\it numerically unbiased} study of such metal-to-insulator crossover in the half-filled square-lattice Hubbard model at finite temperatures, employing auxiliary-field quantum Monte Carlo method. By jointly analyzing thermodynamic and dynamical observables, we establish the crossover diagram of the model in the temperature-interaction (TTT-UUU) plane. With increasing UUU, our numerical results reveal an extended crossover regime, which we refer to as the {\it Bad Metal}, that separates the Fermi liquid and Mott insulator. During the crossover, we also examine the antiferromagnetic spin correlations and observe pronounced nodal-antinodal dichotomy in the momentum-resolved single-particle spectral functions. Furthermore, we investigate the temperature dependence of several commonly used observables in the model. As representative results, we achieve an accurate map of the thermal entropy across the crossover diagram, and identify the parameter regions in which the model exhibits the Pomeranchuk cooling, characterized by an adiabatic cooling with increasing UUU. Beyond offering a more refined understanding of the crossover phenomenon, our work also provides valuable benchmark and guideline for future optical lattice experiments on the square-lattice Hubbard model.
The Hubbard model at temperatures above the Néel transition, despite being a paramagnet, can exhibit rich physics due to the interplay of Fermi surface, on-site interaction U and thermal fluctuations. Nevertheless, the understanding of the crossover physics remains only at a qualitative level, because of the intrinsically smooth behavior. Employing an improved variant of the numerically exact auxiliary-field quantum Monte Carlo algorithm equipped with numerical analytic continuation, we obtain a broad variety of thermodynamic and dynamical properties of the three-dimensional Hubbard model at half filling, quantitatively determine the crossover boundaries, and observe that the metal-insulator crossover regime, in which antiferromagnetic spin correlations appear strongest, exists over an extended regime in between the Fermi liquid for small U and the Mott insulator for large U. In particular, the location of the most rapid suppression of double occupancy as U increases, is found to fully reside in the metallic Fermi liquid regime, in contrast to the conventional intuition that it is a representative feature for entering the Mott insulator. Beside providing a reliable methodology for numerical study of crossover physics, our work can also serve as a timely and important guideline for the most recent optical lattice experiments.
Abstract Correlation-driven metal–insulator transitions and temperature-driven coherence–incoherence crossovers strongly influence the dynamical responses of correlated electron systems. Motivated by recent experimental probes of spin and charge excitations, we investigate the real-frequency local spin and charge dynamical susceptibilities of the one-band Hubbard model within dynamical mean-field theory (DMFT), employing numerical renormalization group (NRG) impurity solvers. We analyze both the interaction-driven transition at half filling and the temperature evolution in the doped regime proximate to the Mott insulator. To characterize low-energy relaxation processes within the local DMFT framework, we examine normalized dissipative spectra constructed from the imaginary parts of the local susceptibilities. From these spectra we extract characteristic fluctuation scales and track their evolution with interaction strength, temperature, and band filling. At half filling, the spin and charge channels exhibit qualitatively distinct low-frequency structures governed by symmetry and correlation effects. In the doped Mott regime, we find that spin and charge fluctuations reorganize on parametrically different temperature scales, signaling a separation of local coherence scales within a purely local theory. We emphasize that our analysis pertains to on-site dynamical relaxation within DMFT rather than hydrodynamic transport. Nevertheless, the distinct temperature evolution of spin and charge fluctuation scales is qualitatively consistent with multistage crossover behavior observed in transport quantities. These results highlight how local two-particle dynamics reorganize across interaction- and temperature-driven crossovers near the Mott transition.
The 2D Hubbard model with nearest-neighbor hopping on the square lattice and an average of one electron per site is known to undergo an extended crossover from metallic to insulating behavior driven by proliferating antiferromagnetic correlations. We study signatures of this crossover in spin and charge correlation functions and present results obtained with controlled accuracy using the diagrammatic Monte Carlo approach in the range of parameters amenable to experimental verification with ultracold atoms in optical lattices. The qualitative changes in charge and spin correlations associated with the crossover are observed at well-separated temperature scales, which encase the intermediary regime of non-Fermi-liquid character, where local magnetic moments are formed and nonlocal fluctuations in both channels are essential.
We study the optical conductivity of the one-band Hubbard model in the Néel state at half filling at T = 0 using the dynamical mean-field theory. For small values of the Coulomb parameter clear signatures of a Slater insulator expected from a weak-coupling theory are found, while the strongly correlated system can be well described in terms of a Mott–Heisenberg picture. However, in contrast to the paramagnet, we do not find any evidence for a transition between these two limiting cases but rather a smooth crossover as a function of the Coulomb interaction.
Abstract Using the strong coupling diagram technique, we investigate the extended Hubbard model on a two-dimensional square lattice. This approach allows for charge and spin fluctuations and a short-range antiferromagnetic order at nonzero temperatures. The model features the first-order phase transition to states with alternating site occupations (SAO) at the intersite repulsion v = v c . In this work, we show that doping decreases v c . For a nonzero next-nearest neighbor hopping t ′ , less mobile carriers produce a stronger fall in v c . For half-filling and t ′ = 0 , we consider phase diagrams for a fixed temperature T, on-site U, and intersite repulsions. The diagrams contain regions of SAO, Mott insulator, and several metallic states distinguished by their densities of states. Two of them are characterized by a dip and a peak at the Fermi level. The dip originates from the Slater mechanism for itinerant electrons, while the peak to bound states of electrons with localized magnetic moments. The existence of these two metallic regions in the phase diagram is a manifestation of the Pomeranchuk effect. The boundary between these regions reveals itself as a kink in the curve v c (T) and as a maximum in the T dependence of the double occupancy D. Our calculated D for different values of v, U, and T are in semiquantitative agreement with Monte Carlo results.