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arXiv:2306.10644 · Physical Review A

Metal-insulator transition and magnetism of SU(3) fermions in the square lattice

Eduardo Ibarra-García-Padilla, Chunhan Feng, Giulio Pasqualetti, Simon Fölling, Richard T. Scalettar, Ehsan Khatami, Kaden R. A. Hazzard

Published Nov 13, 2023• 25 citations
arXivHTMLPDF

Abstract

We study the SU(3) symmetric Fermi-Hubbard model (FHM) in the square lattice at $1/3$-filling using numerically exact determinant quantum Monte Carlo and numerical linked-cluster expansion techniques. We present the different regimes of the model in the $T\text{\ensuremath{-}}U$ plane, which are characterized by local and short-range correlations, and capture signatures of the metal-insulator transition and magnetic crossovers. These signatures are detected as the temperature scales characterizing the rise of the compressibility, and an interaction-dependent change in the sign of the diagonal spin-spin correlation function. The analysis of the compressibility estimates the location of the metal-insulator quantum critical point at ${U}_{c}/t\ensuremath{\sim}6$, and provides a temperature scale for observing Mott physics at finite $T$. Furthermore, from the analysis of the spin-spin correlation function we observe that for $U/t\ensuremath{\gtrsim}6$ and $T\ensuremath{\sim}J=4{t}^{2}/U$ there is a development of a short-range two-sublattice (2SL) antiferromagnetic structure, as well as an emerging three-sublattice (3SL) antiferromagnetic structure as the temperature is lowered below $T/J\ensuremath{\lesssim}0.57$. This crossover from 2SL to 3SL magnetic ordering agrees with Heisenberg limit predictions, and has observable effects on the density of on-site pairs. Finally, we describe how the features of the regimes in the $T\ensuremath{-}U$ plane can be explored with alkaline-earth-like atoms in optical lattices with currently achieved experimental techniques and temperatures. The results discussed in this paper provide a starting point for the exploration of the SU(3) FHM upon doping.

DOI
10.1103/physreva.108.053312

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We study the SU(3) symmetric Fermi-Hubbard model (FHM) in the square lattice at 1/31/31/3-filling using numerically exact determinant quantum Monte Carlo and numerical linked-cluster expansion techniques. We present the different regimes of the model in the T\ensuremath-UT\text{\ensuremath{-}}UT\ensuremath-U plane, which are characterized by local and short-range correlations, and capture signatures of the metal-insulator transition and magnetic crossovers. These signatures are detected as the temperature scales characterizing the rise of the compressibility, and an interaction-dependent change in the sign of the diagonal spin-spin correlation function. The analysis of the compressibility estimates the location of the metal-insulator quantum critical point at Uc/t\ensuremath∼6{U}_{c}/t\ensuremath{\sim}6Uc​/t\ensuremath∼6, and provides a temperature scale for observing Mott physics at finite TTT. Furthermore, from the analysis of the spin-spin correlation function we observe that for U/t\ensuremath≳6U/t\ensuremath{\gtrsim}6U/t\ensuremath≳6 and T\ensuremath∼J=4t2/UT\ensuremath{\sim}J=4{t}^{2}/UT\ensuremath∼J=4t2/U there is a development of a short-range two-sublattice (2SL) antiferromagnetic structure, as well as an emerging three-sublattice (3SL) antiferromagnetic structure as the temperature is lowered below T/J\ensuremath≲0.57T/J\ensuremath{\lesssim}0.57T/J\ensuremath≲0.57. This crossover from 2SL to 3SL magnetic ordering agrees with Heisenberg limit predictions, and has observable effects on the density of on-site pairs. Finally, we describe how the features of the regimes in the T\ensuremath−UT\ensuremath{-}UT\ensuremath−U plane can be explored with alkaline-earth-like atoms in optical lattices with currently achieved experimental techniques and temperatures. The results discussed in this paper provide a starting point for the exploration of the SU(3) FHM upon doping.
We develop a self-consistent variant of the constrained path quantum Monte Carlo approach which ensures its independence of the trial wave function, and apply the method to compute ground-state correlations in the two-dimensional SU(3) Fermi-Hubbard Hamiltonian at 13\frac{1}{3}31​ filling, modeling fermions with three possible spin flavors moving on a square lattice with an average of one particle per site. We provide clear evidence of a quantum critical point separating a nonmagnetic uniform metallic phase from a regime where long-range ``spin'' order is present. This discovery of multiple successive transitions to magnetic states with regular, long-range alternation of the different flavors, whose symmetry changes as the interaction strength increases, significantly extends previous work in the Heisenberg limit to itinerant fermions. In addition to the rich quantum magnetism, this important physical system allows one to study integer filling and the associated Mott transition disentangled from nesting, in contrast to the usual SU(2) model, while preserving the square-lattice geometry. Our results also provide a significant step towards the interpretation of present and future experiments on fermionic alkaline-earth atoms, and other realizations of SU(N)\mathrm{SU}(N)SU(N) physics.
Ultracold alkaline-earth atoms and molecules now enable experimental realizations of SU(N)-symmetric Fermi-Hubbard models, yet theoretical understanding of these systems, particularly at finite doping remains limited. Here we investigate the strong-coupling limit of the SU(3) symmetric Fermi-Hubbard model on the triangular lattice across the full doping range. Using a three-flavor extension of Gutzwiller-projected hidden fermion determinant states (G-HFDS), a neural network based variational ansatz, we analyze two- and three-point spin-spin and spin-spin-hole correlations of the SU(3) Cartan generators. We further study the structure of a pair of doped holes for large periodic systems, and compare our results to the paradigmatic SU(2) square lattice equivalent, finding strikingly similar magnetic correlations, non-s-wave pairing symmetry, and enhanced binding energies. Our results provide a foundation for future exploration of doped SU(N) Mott insulators, providing insights for both theoretical developments and quantum simulation experiments.
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.
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 fermionic Hubbard model (FHM)[1], despite its simple form, captures essential features of strongly correlated electron physics. Ultracold fermions in optical lattices[2, 3] provide a clean and well-controlled platform for simulating FHM. Doping its antiferromagnetic ground state at half filling, various exotic phases are expected to arise in the FHM simulator, including stripe order[4], pseudogap[5], and d-wave superconductors[6], offering valuable insights into high-temperature superconductivity[7{9]. Although notable progress, such as the observation of antiferromagnetic correlations over short[10] and extended distances[11], has been obtained, the antiferromagnetic phase has yet to be realized due to the significant challenges of achieving low temperatures in a large and uniform quantum simulator. Here, we report the observation of the antiferromagnetic phase transition in a three-dimensional fermionic Hubbard system comprising lithium-6 atoms in a uniform optical lattice with approximately 800,000 sites. When the interaction strength, temperature, and doping concentration are finely tuned to approach their respective critical values, sharp increases in the spin structure factor (SSF) are observed. These observations can be well described by a power-law divergence, with a critical exponent of 1.396 from the Heisenberg universality class[12]. At half filling and with optimal interaction strength, the measured SSF reaches 123(8), signifying the establishment of an antiferromagnetic phase. Our results set the stage for exploring the low-temperature phase diagram of FHM.
Over the past few decades, quantum simulation with ultracold atoms in optical lattices has proven to be a useful tool for understanding many-body Hamiltonians.One of its primary directions is the experimental study of the Fermi Hubbard Model (FHM), which aims to capture the fundamental properties of cuprate superconductors and has produced a wide range of intriguing phenomena, including the metal-to-Mott insulator transition, antiferromagnetism, strange metallicity, pseudogap physics, and is frequently used in the study of superconductivity. In recent years, new kinds of quantum simulators have emerged, and in particular we focus on two of them: 1) quantum simulators that study high symmetry fermions in optical lattices, and 2) optical tweezer arrays which provide a bottom-up approach to engineering the FHM. The first class of emerging quantum simulators utilizes alkaline-earth-like atoms (AEA’s) – which have large nuclear spin I (such as 173Yb and 87Sr) – to engineer the SU(N = 2I +1) symmetric FHM, where N = 2,..., 10. The second class corresponds to quantum simulators based on optical tweezer arrays which combine deterministic single tweezer ground state loading and tunneling coupled sites. Both classes of quantum simulators are interesting on their own. For example, the SU(N) FHM is generating a lot of interest due to its connections to multiorbital solid state systems and theoretical predictions of rich phase diagrams which exhibit exotic phases of matter, including unusual ones like spin liquids. On the other hand, optical tweezer arrays have gained a lot of attention since they can be used to study arbitrary geometries and access very low-entropy samples. This thesis reports on the numerical study of both quantum simulation architectures. Results of the SU(N) FHM at finite temperature, for different fillings and interaction strengths that span the non-interacting to the strongly interacting limit are obtained using Determinant Quantum Monte Carlo, Exact Diagonalization, and Numerical Linked Cluster Expansion. In particular, we focus on how thermodynamic and magnetic observables, such as the number of on-site pairs, energy, entropy, spin correlations, and structure factors depend on N, the interaction strength U/t, temperature T/t, and the anisotropy of tunneling rates. Our results demonstrate that in a homogeneous square lattice with one particle per site on average, thermodynamic observables as a function of temperature obey a universal scaling with N, and that short-range antiferromagnetic correlations are stronger for larger N and in lower dimensions. In addition, we present theory-experiment comparisons where possible, where we perform thermometry and provide a precise characterization of the equation of state of the SU(N) FHM. Our results emerge as a tool to perform thermometry in experiments from theory-experiment comparison and also provide guidance for future experiments with AEAs in optical lattices. Additionally, we present calculations using numerically precise discrete variable representation methods for two-dimensional stroboscopic tweezer arrays and compare the outcomes with experimental data. We quantify the effects of stroboscopic potentials on Hubbard parameters like the interaction strength U and the tunneling t in optical tweezer arrays and illustrate how heating from the stroboscopic potential relies on strobe frequency. Our calculations enable evaluation and optimization of two-dimensional tweezer array experiments. An important milestone of the results of this thesis corresponds to the record temperatures and entropies achieved with these quantum simulation architectures: 1) the coldest fermions ever created in nature in absolute temperature and in cold atoms, and 2) the lowest entropy per particle fermions ever created, albeit in a so-far small system.