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Scientific Reports

Phase transitions of the ionic Hubbard model on the honeycomb lattice

Heng-Fu Lin, Haidi Liu, Hong-Shuai Tao, Wu-Ming Liu

Published May 11, 2015• 16 citations
Publisher

Abstract

Many-body problem on the honeycomb lattice systems have been the subject of considerable experimental and theoretical interest. Here we investigate the phase transitions of the ionic Hubbard model on the honeycomb lattice with an alternate ionic potential for the half filling and hole doping cases by means of cellular dynamical mean field theory combining with continue time quantum Monte Carlo as an impurity solver. At half filling, as the increase of the interaction at a fixed ionic potential, we find the single particle gap decreases firstly, reaches a minimum at a critical interaction Uc, then increases upturn. At Uc, there is a band insulator to Mott insulator transition accompanying with the presence of the antiferromagnetic order. Away from half filing, the system shows three phases for the different values of hole density and interaction, paramagnetic metal, antiferromagnetic metal and ferromagnetic metal. Further, we present the staggered particle number, the double occupancy, the staggered magnetization, the uniform magnetization and the single particle spectral properties, which exhibit characteristic features for those phases.

DOI
10.1038/srep09810

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Many-body problem on the honeycomb lattice systems have been the subject of considerable experimental and theoretical interest. Here we investigate the phase transitions of the ionic Hubbard model on the honeycomb lattice with an alternate ionic potential for the half filling and hole doping cases by means of cellular dynamical mean field theory combining with continue time quantum Monte Carlo as an impurity solver. At half filling, as the increase of the interaction at a fixed ionic potential, we find the single particle gap decreases firstly, reaches a minimum at a critical interaction Uc, then increases upturn. At Uc, there is a band insulator to Mott insulator transition accompanying with the presence of the antiferromagnetic order. Away from half filing, the system shows three phases for the different values of hole density and interaction, paramagnetic metal, antiferromagnetic metal and ferromagnetic metal. Further, we present the staggered particle number, the double occupancy, the staggered magnetization, the uniform magnetization and the single particle spectral properties, which exhibit characteristic features for those phases.
The Mott - Hubbard metal - insulator transition in the half-filled mass imbalanced ionic Hubbard model is investigated using the two-site dynamical mean field theory. We find that for a fixed mass imbalanced parameter r the critical interaction Uc increases when the ionic energy Δ\DeltaΔ is increased. In the other hand, for a fixed Δ\DeltaΔ, UcU_cUc​ decreases with increasing the mass imbalance. We also show the existence of BI phase in the system for the case Δ≠0\Delta \ne 0Δ=0, U=0U=0U=0 and calculate the staggered charge density nB−nAn_B − n_AnB​−nA​ as a function of the interaction for different values of the mass imbalance. Our results in the limiting cases (r=1r = 1r=1; Δ≠0\Delta \ne 0Δ=0 or/and Δ=0\Delta = 0Δ=0; r≠1r\ne 1r=1) are in good agreement with those obtained from full dynamical mean field theory.
The ionic Hubbard model is investigated at half filling at zero temperature. We apply the cellular dynamical mean-field theory to the one-dimensional ionic Hubbard model to compute local quantities such as double occupancy and staggered charge density. Both quantities provide general transition behavior of the model from a band insulating phase to a Mott insulating phase. The renormalized band gap is introduced as an efficient order parameter for the transition from a band insulator. We also present the spectral properties of the ionic Hubbard model, which exhibit characteristic features for both weak and strong interactions.
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.
The Quantum Monte Carlo simulations of the ionic Hubbard model on a two-dimensional square lattice at half filling were performed. The method based on the direct-space, proposed by Suzuki and al., Hirsch and al., was used. Cycles of increasing and decreasing values of the Coulomb interaction $ U $ were performed for fixed temperature ($ kT=0.01 $). Results indicate that, at low temperature, the two insulator phases are separated by a metallic phase for weak to intermediate values of the staggered potential $ Δ$. For large Coulomb repulsion the system is in a Mott insulator with an antiferromagnetism order. On increasing and decreasing the Coulomb interaction $ U $ the metal-Mott insulator transition shows an hysteresis phenomenon while the metal-band insulator transition is continue. For large $ Δ$ it seems that the metallic region shrinks to a single metallic point. However, the band insulator to the Mott insulator transition is not direct for the studied model. A phase diagram is drawn for the temperature $ kT=0.01 $. For $ Δ=0.5 $ cycles of increasing and decreasing temperature were programmed for different values of the Coulomb interaction $ U $ . A behaviour change appears for $ U\simeq 1.75 $. This suggests that a crossover line divides the metallic region of the phase diagram.
We investigate paramagnetic metal-insulator transitions in the infinite-dimensional ionic Hubbard model at finite temperatures. By means of the dynamical mean-field theory with an impurity solver of the continuous-time quantum Monte Carlo method, we show that an increase in the interaction strength brings about a crossover from a band insulating phase to a metallic one, followed by a first-order transition to a Mott insulating phase. The first-order transition turns into a crossover above a certain critical temperature, which becomes higher as the staggered lattice potential is increased. Further, analysis of the temperature dependence of the energy density discloses that the intermediate metallic phase is a Fermi liquid. It is also found that the metallic phase is stable against strong staggered potentials even at very low temperatures.
We investigate the phases of the ionic Hubbard model in a two-dimensional square lattice using determinant quantum Monte Carlo. At half-filling, when the interaction strength or the staggered potential dominates, we find Mott and band insulators, respectively. When these two energies are of the same order, we find a metallic region. Charge and magnetic structure factors demonstrate the presence of antiferromagnetism only in the Mott region, although the externally imposed density modulation is present everywhere in the phase diagram. Away from half-filling, other insulating phases are found. Kinetic energy correlations do not give clear signals for the existence of a bond-ordered phase.