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Mass-imbalanced Hubbard model on a 2D square lattice

Amir Kaffashnia

Published Jul 1, 2019• 0 citations
OpenAlex

Abstract

The Hubbard model (HM) and the Falicov-Kimball model (FKM), which are two standard models of strongly correlated electrons, provide an interesting benchmark for the physics of locally correlated systems. We study the intermediate model, mass-imbalanced Hubbard model at half-filling on a 2D square lattice which connects continuously the HM to the FKM.We employ dynamical mean field theory (DMFT) and dynamical cluster approximation (DCA) using continuous-time auxiliary field method (CT-AUX) as self-consistent impurity solver to study the single particle spectral function and self-energy allowing us to map-out the phase diagram of the system. Solutions to the mass-imbalanced model cannot enforce paramagnetic self-consistency and therefore at low temperature result in paramagnetic (PM) to antiferromagnetic (AFM) transition. In addition, in the PM state and at finite temperature, we observed a spin dependent crossover from Fermi liquid (FL) regime to non-Fermi liquid (nFL) regime in which the FL regime is destroyed, monotonically, induced not only by the interaction but also by the mass imbalance. We present the results for small cluster DCA and explore its dependency on cluster size as well.

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The Hubbard model (HM) and the Falicov-Kimball model (FKM), which are two standard models of strongly correlated electrons, provide an interesting benchmark for the physics of locally correlated systems. We study the intermediate model, mass-imbalanced Hubbard model at half-filling on a 2D square lattice which connects continuously the HM to the FKM.We employ dynamical mean field theory (DMFT) and dynamical cluster approximation (DCA) using continuous-time auxiliary field method (CT-AUX) as self-consistent impurity solver to study the single particle spectral function and self-energy allowing us to map-out the phase diagram of the system. Solutions to the mass-imbalanced model cannot enforce paramagnetic self-consistency and therefore at low temperature result in paramagnetic (PM) to antiferromagnetic (AFM) transition. In addition, in the PM state and at finite temperature, we observed a spin dependent crossover from Fermi liquid (FL) regime to non-Fermi liquid (nFL) regime in which the FL regime is destroyed, monotonically, induced not only by the interaction but also by the mass imbalance. We present the results for small cluster DCA and explore its dependency on cluster size as well.
We study the phase diagram of the ionic Hubbard model (IHM) at half filling on a Bethe lattice of infinite connectivity using dynamical mean-field theory (DMFT), with two impurity solvers, namely, iterated perturbation theory (IPT) and continuous time quantum Monte Carlo (CTQMC). The physics of the IHM is governed by the competition between the staggered ionic potential $\mathrm{\ensuremath{\Delta}}$ and the on-site Hubbard UUU. We find that for a finite $\mathrm{\ensuremath{\Delta}}$ and at zero temperature, long-range antiferromagnetic (AFM) order sets in beyond a threshold U=UAFU={U}_{AF}U=UAF​ via a first-order phase transition. For UUU smaller than UAF{U}_{AF}UAF​ the system is a correlated band insulator. Both methods show a clear evidence for a quantum transition to a half-metal (HM) phase just after the AFM order is turned on, followed by the formation of an AFM insulator on further increasing UUU. We show that the results obtained within both methods have good qualitative and quantitative consistency in the intermediate-to-strong-coupling regime at zero temperature as well as at finite temperature. On increasing the temperature, the AFM order is lost via a first-order phase transition at a transition temperature ${T}_{AF}(U,\mathrm{\ensuremath{\Delta}})$ [or, equivalently, on decreasing UUU below ${U}_{AF}(T,\mathrm{\ensuremath{\Delta}})$], within both methods, for weak to intermediate values of U/tU/tU/t. In the strongly correlated regime, where the effective low-energy Hamiltonian is the Heisenberg model, IPT is unable to capture the thermal (Neel) transition from the AFM phase to the paramagnetic phase, but the CTQMC does. At a finite temperature T,DMFT+CTQMCT, \mathrm{DMFT}+\mathrm{CTQMC}T,DMFT+CTQMC shows a second phase transition (not seen within DMFT+IPT\mathrm{DMFT}+\mathrm{IPT}DMFT+IPT) on increasing UUU beyond UAF{U}_{AF}UAF​. At UN>UAF{U}_{N}>{U}_{AF}UN​>UAF​, when the Neel temperature TN{T}_{N}TN​ for the effective Heisenberg model becomes lower than TTT, the AFM order is lost via a second-order transition. For $U\ensuremath{\gg}\mathrm{\ensuremath{\Delta}}, {T}_{N}\ensuremath{\sim}{t}^{2}/U(1\ensuremath{-}{x}^{2})$, where $x=2\mathrm{\ensuremath{\Delta}}/U$ and thus TN{T}_{N}TN​ increases with increase in $\mathrm{\ensuremath{\Delta}}/U$. In the three-dimensional parameter space of $(U/t,\phantom{\rule{0.28em}{0ex}}T/t,\phantom{\rule{4.pt}{0ex}}\text{and}\phantom{\rule{4.pt}{0ex}}\mathrm{\ensuremath{\Delta}}/t)$, as TTT increases, the surface of first-order transition at ${U}_{AF}(T,\mathrm{\ensuremath{\Delta}})$ and that of the second-order transition at ${U}_{N}(T,\mathrm{\ensuremath{\Delta}})$ approach each other, shrinking the range over which the AFM order is stable. There is a line of tricritical points that separates the surfaces of first- and second-order phase transitions.
The cluster slave-spin method is employed to investigate systematically the ground state properties of the Hubbard model on a square lattice with doping $\ensuremath{\delta}$ and coupling strength UUU being its parameters. At half-filling, a relation between the staggered magnetization MMM and the antiferromagnetic (AFM) gap ${\mathrm{\ensuremath{\Delta}}}_{\text{AFM}}$ is established in the small UUU limit to compare with that from the Hartree-Fock theory, and a first-order metal-insulator Mott transition in the paramagnetic state is substantiated, which is characterized by discontinuities and hystereses at UMott=10t{U}_{\text{Mott}}=10tUMott​=10t. The interaction Uc{U}_{c}Uc​ for the crossover in the AFM state, separating the weak- and strong-coupling regimes, is found to remain almost unchanged with large dopings, and smaller than UMott{U}_{\text{Mott}}UMott​ at half-filling because of long range AFM correlations. Finally, an overall phase diagram in the $U\ensuremath{-}\ensuremath{\delta}$ plane is presented, which is composed of four regimes: the AFM insulator at half-filling, the AFM metal with the compressibility $\ensuremath{\kappa}>0$ or $\ensuremath{\kappa}<0$, and the paramagnetic metal, as well as three phase transitions: (i) From the AFM metal to the paramagnetic metal, (ii) between the AFM metal phases with positive and negative $\ensuremath{\kappa}$, and (iii) separating the AFM insulating phase at $\ensuremath{\delta}=0$ from the AFM metal phase for $\ensuremath{\delta}>0$.
The mass-imbalanced Hubbard model represents a continuous evolution from the Hubbard to the Falicov-Kimball model. We employ dynamical mean field theory and study the paramagnetic metal-insulator transition, which has a very different nature for the two limiting models. Our results indicate that the metal-insulator transition rather resembles that of the Hubbard model as soon as a tiny hopping between the more localized fermions is switched on. At low temperatures we observe a first-order metal-insulator transition and a three peak structure. The width of the central peak is the same for the more and less mobile fermions when approaching the phase transition, which agrees with our expectation of a common Kondo temperature and phase transition for the two species.
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 ground state of the Hubbard model with nearest-neighbor hopping on the square lattice at half filling is known to be that of an antiferromagnetic (AFM) band insulator for any on-site repulsion. At finite temperature, the absence of long-range order makes the question of how the interaction-driven insulator is realized nontrivial. We address this problem with controlled accuracy in the thermodynamic limit using self-energy diagrammatic determinant Monte Carlo and dynamical cluster approximation methods and show that development of long-range AFM correlations drives an extended crossover from Fermi liquid to insulating behavior in the parameter regime that precludes a metal-to-insulator transition. The intermediate crossover state is best described as a non-Fermi liquid with a partially gapped Fermi surface.
We investigate the Hubbard model on the triangular lattice at half filling using the dynamical cluster approximation (DCA) and dual fermion (DF) methods in combination with continuous-time quantum Monte Carlo (CT QMC) and semiclassical approximation (SCA) methods. We study the one-particle properties and nearest-neighbor spin correlations using the DCA method. We calculate the spectral functions using the CT QMC and SCA methods. The spectral function in the SCA and obtained by analytic continuation of the Pad\'e approximation in CT QMC are in good agreement. We determine the metal-insulator transition and the hysteresis associated with a first-order transition in the double-occupancy and nearest-neighbor spin-correlation functions as functions of temperature. As a further check, we employ the DF method and discuss the advantages and limitation of the dynamical mean-field theory, DCA, and recently developed DF methods by comparing the Green's functions. We find an enhancement of antiferromagnetic correlations and provide evidence for magnetically ordered phases by calculating the spin susceptibility.