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arXiv:2311.12522 · Physical review. B./Physical review. B

Spectral functions of lattice fermions on the honeycomb lattice with Hubbard and long-range Coulomb interactions

Ho-Kin Tang, Indra Yudhistira, Udvas Chattopadhyay, Maksim Ulybyshev, Pinaki Sengupta, Fakher F. Assaad, Shaffique Adam

Published Oct 9, 2024• 4 citations
arXivHTMLPDF

Abstract

The absence of screening of the nonlocal Coulomb interaction in Dirac systems at charge neutrality leads to the breakdown of the Fermi liquid and divergence of the Fermi velocity. On the other hand, Mott-Hubbard physics and the concomitant formation of local moments is dominated by the local effective Hubbard interaction. Using quantum Monte Carlo methods combined with stochastic analytical continuation, we compute the single particle spectral function of fermions on the honeycomb lattice for a realistic interaction that includes both the Hubbard interaction and long-ranged Coulomb repulsion. To a first approximation, we find that the generic high-energy features, such as the formation of the upper Hubbard band near the phase transition, are primarily determined by the local effective Hubbard interaction. In the weakly interacting regime, the long-range Coulomb interaction enhances the bandwidth of quasiparticles and suppresses their lifetime. Conversely, near the phase transition, the long-range Coulomb interaction suppresses the background antiferromagnetic fluctuation, which potentially promotes the propagation of spin polarons, leading to a slight enhancement of the quasiparticle spectral weight and lifetime.

DOI
10.1103/physrevb.110.155120

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The absence of screening of the nonlocal Coulomb interaction in Dirac systems at charge neutrality leads to the breakdown of the Fermi liquid and divergence of the Fermi velocity. On the other hand, Mott-Hubbard physics and the concomitant formation of local moments is dominated by the local effective Hubbard interaction. Using quantum Monte Carlo methods combined with stochastic analytical continuation, we compute the single particle spectral function of fermions on the honeycomb lattice for a realistic interaction that includes both the Hubbard interaction and long-ranged Coulomb repulsion. To a first approximation, we find that the generic high-energy features, such as the formation of the upper Hubbard band near the phase transition, are primarily determined by the local effective Hubbard interaction. In the weakly interacting regime, the long-range Coulomb interaction enhances the bandwidth of quasiparticles and suppresses their lifetime. Conversely, near the phase transition, the long-range Coulomb interaction suppresses the background antiferromagnetic fluctuation, which potentially promotes the propagation of spin polarons, leading to a slight enhancement of the quasiparticle spectral weight and lifetime.
The Hubbard and extended Hubbard models on the honeycomb lattice can be seen as prototype models of a single-layer graphene placed in a high dielectric constant environment that screens the Coulomb interaction. Taking advantage of the absence of a sign problem at half-filling, we study this problem with clusters up to 96 sites with the determinant quantum Monte Carlo method as an impurity solver for the dynamical cluster approximation at finite temperatures. After determining the stability of the semimetallic phase to interaction-induced spin-density wave (SDW), charge-density wave (CDW), and Mott insulating phases, we study the single-particle dynamics of the Dirac fermions. We show that when spontaneous symmetry breaking is avoided, the semimetallic phase is a stable Fermi liquid in the presence of repulsive interactions and that Kondo screening dominates the low temperature regime, even though there is a $\ensuremath{\rho}(\ensuremath{\omega})=|\ensuremath{\omega}|$ type local density of states. We also investigate the impact of the correlation effects on the renormalization of the Fermi velocity vF{v}_{F}vF​. We find that vF{v}_{F}vF​ is not renormalized when only on-site repulsion UUU is present, but that near-neighbor repulsion VVV does renormalize vF{v}_{F}vF​. This may explain the variations between different measurements of vF{v}_{F}vF​ in graphene.
We study the one-band Hubbard model on the honeycomb lattice using a combination of quantum Monte Carlo (QMC) simulations and static as well as dynamical mean-field theory (DMFT). This model is known to show a quantum phase transition between a Dirac semimetal and the antiferromagnetic insulator. The aim of this paper is to provide a detailed comparison between these approaches by computing static properties, notably ground-state energy, single-particle gap, double occupancy, and staggered magnetization, as well as dynamical quantities such as the single-particle spectral function. At the static mean-field level, local moments cannot be generated without breaking the SU(2) spin symmetry. The DMFT approximation accounts for temporal fluctuations and thus captures both the evolution of the double occupancy and the resulting local moment formation in the paramagnetic phase. As a consequence, the DMFT approximation is found to be very accurate in the Dirac semimetallic phase where local moment formation is present and the spin correlation length small. However, in the vicinity of the fermion quantum critical point, the spin correlation length diverges and the spontaneous SU(2) symmetry breaking leads to low-lying Goldstone modes in the magnetically ordered phase. The impact of these spin fluctuations on the single-particle spectral function---waterfall features and narrow spin-polaron bands---is only visible in the lattice QMC approach.
Using extended dynamical mean-field theory and its combination with the GWGWGW approximation, we compute the phase diagrams and local spectral functions of the single-band extended Hubbard model on the square and simple cubic lattices, considering long-range interactions up to the third nearest neighbors. The longer-range interactions shift the boundaries between the metallic, charge-ordered insulating, and Mott insulating phases, and lead to characteristic changes in the screening modes and local spectral functions. Momentum-dependent self-energy contributions enhance the correlation effects and thus compete with the additional screening effect from longer-range Coulomb interactions. Our results suggest that the influence of longer-range intersite interactions is significant, and that these effects deserve attention in realistic studies of correlated materials.
The role of nonlocal Coulomb correlations in the honeycomb lattice is investigated within cluster dynamical mean field theory combined with finite-temperature exact diagonalization. The paramagnetic semimetal-to-insulator transition is found to be in excellent agreement with finite-size determinantal quantum Monte Carlo simulations and with cluster dynamical mean field calculations based on the continuous-time quantum Monte Carlo approach. As expected, the critical Coulomb energy is much lower than within a local or single-site formulation. Short-range correlations are shown to give rise to a pseudogap and concomitant non-Fermi-liquid behavior within a narrow range below the Mott transition.
We consider an efficient scheme to simulate fermionic Hubbard models with nonlocal density-density interactions in two dimensions, based on bond-centered auxiliary-field quantum Monte Carlo. The simulations are shown to be sign-problem-free within a finite, restricted parameter range. Using this approach, we first study the Hubbard model on the half-filled square lattice bilayer, including an interlayer repulsion term in addition to the local repulsion, and present the ground-state phase diagram within the accessible parameter region. Starting from the antiferromagnetically ordered state in the absence of interlayer repulsion, the interlayer interactions are found to destabilize the antiferromagnetic order, leading to a band insulator state. Moreover, for sufficiently strong interlayer tunneling, we also observe the emergence of a direct dimer product state of mixed D-Mott and S-Mott character along the equal coupling line. We discuss the stability range of this state within strong-coupling perturbation theory. Furthermore, we consider the Hubbard model on the honeycomb lattice with next-nearest-neighbor interactions. Such an interaction is found to enhance both charge density and spin-current correlations within the semimetallic region. However, inside the accessible parameter region, they do not stabilize long-ranged charge density wave order nor a quantum spin Hall state, and the only insulating state that we observe exhibits long-range antiferromagnetism.
This thesis discusses mainly two Fermionic lattice systems, first a Kondo lattice with additional Hubbard interaction and second a Hubbard Hamiltonian augmented with additional spin and charge interactions. We first introduce the Quantum Monte Carlo technique, which is then employed to study the two respective systems. We present an innovation that allows to calculate time displaced Greens functions more efficiently. Compared with previously used numerically stable algorithms the new method gains an order of magnitude in speed, but is just as precise, and very simple to implement. In the second chapter we consider the Kondo lattice model in two dimensions at half filling. In addition to the Fermionic hopping integral t and the superexchange coupling J the role of a Coulomb repulsion U in the conduction band is investigated. We find the model to display a magnetic order-disorder transition in the U-J plane with a critical value of Jc which is decreasing as a function of U. The single-particle spectral function A(k,ω) is computed across this transition. We conclude that (i) the local screening of impurity spins determines the low-energy behavior of the spectral function and (ii) one cannot deform continuously the spectral function of the half-filled Hubbard model at J=0 to that of the Kondo insulator at J>Jc. In the third chapter we investigate the phase diagram of a new model that exhibits a first order transition between s-wave superconducting and antiferromagnetic phases. The model, a generalized Hubbard model augmented with competing spin-spin and pair-pair interactions, was investigated using the projector quantum Monte Carlo method. Upon varying the Hubbard U from attractive to repulsive, we find a first order phase transition between superconducting and antiferromagnetic states.