We study the transitions from band insulator to metal to Mott insulator in the ionic Hubbard model on a two-dimensional square lattice using determinant quantum Monte Carlo. Evaluation of the temperature dependence of the conductivity demonstrates that the metallic region extends for a finite range of interaction values. The Mott phase at strong coupling is accompanied by antiferromagnetic order. Inclusion of these intersite correlations changes the phase diagram qualitatively compared to dynamical mean field theory.
We study the Hubbard model in dimension d= infinity , within an approximation that simultaneously reproduces the atomic limit and the weak-coupling limit up to second order in the interaction strength U. This method, which is a slightly modified version of an approximation suggested by Edwards and Hertz, is applied to the calculation of the self-energy and of the spectral function in the paramagnetic regime for different U, band fillings n, and temperatures T. We find Fermi-liquid behaviour for small U and (for half-filling n=0.5) a metal-insulator (Mott) transition at a critical value U cr , but also a metallic non-Fermi-liquid phase for intermediate values U<U cr . We compare our results with results obtained within the second-order perturbation theory in U and (at finite temperature) with the (essentially exact) quantum Monte Carlo (QMC) results. Qualitatively, the approximation reproduces the correct tendencies obtained by QMC, but in detail there are still discrepancies, in particular for intermediate values of U.
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 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
U. We find that for a finite $\mathrm{\ensuremath{\Delta}}$ and at zero temperature, long-range antiferromagnetic (AFM) order sets in beyond a threshold
U=UAF via a first-order phase transition. For
U smaller than
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
U. 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
U below ${U}_{AF}(T,\mathrm{\ensuremath{\Delta}})$], within both methods, for weak to intermediate values of
U/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+CTQMC shows a second phase transition (not seen within
DMFT+IPT) on increasing
U beyond
UAF. At
UN>UAF, when the Neel temperature
TN for the effective Heisenberg model becomes lower than
T, 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 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
T 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.
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.
We study the transition from paramagnetic metal to paramagnetic insulator by finite temperature Quantum Monte-Carlo simulations for the 2D Hubbard model at half-filling. Working at the moderately high temperature T=0.33*t where the spin correlation length has dropped to 1.5 lattice spacings, and scanning the interaction strength U, we observe an unambiguous metal-insulator transition with onset at U_c=4t. In the metallic phase there are no indications of any `correlation narrowing' of the band width, nor for any decrease of spectral weight at the Fermi energy. The Mott-Hubbard gap opens gradually with increasing U and is accompanied by the formation of side bands near the Fermi energy. In the first stages of gap formation the gap opens at (pi,0), reminiscent of the `pseudogap' phenomenology in cuprate superconductors.