We investigate the ground state phase diagram of the half-filled repulsive Hubbard model in two dimensions in the presence of a staggered potential Delta, the so-called ionic Hubbard model, using cluster dynamical mean-field theory. We find that for large Coulomb repulsion, U >> Delta, the system is a Mott insulator (MI). For weak to intermediate values of Delta, on decreasing U, the Mott gap closes at a critical value Uc1(Delta) beyond which a correlated insulating phase with possible bond order is found. Further, this phase undergoes a first-order transition to a band insulator (BI) at Uc2(Delta) with a finite charge gap at the transition. For large Delta, there is a direct first-order transition from a MI to a BI with a single metallic point at the phase boundary.
We investigate the ground-state phase diagram of the half-filled $t\text{\ensuremath{-}}{t}^{\ensuremath{'}}$ repulsive Hubbard model in the presence of a staggered ionic potential $\ensuremath{\Delta}$ using the continuum-limit bosonization approach. We find that with increasing on-site repulsion
U, depending on the value of the next-nearest-neighbor hopping amplitude ${t}^{\ensuremath{'}}$, the model shows three different versions of the ground-state phase diagram. For ${t}^{\ensuremath{'}}<{t}_{c}^{{*}^{\ensuremath{'}}}$, the ground-state phase diagram consists of the following three insulating phases: band insulator at
U<Uc, ferroelectric insulator at
Uc<U<Us, and correlated (Mott) insulator at
U>Uc. For ${t}^{\ensuremath{'}}>{t}_{c}^{\ensuremath{'}}$ there is only one transition from a spin-gapped metallic phase at
U<Uc to a ferroelectric insulator at
U>Uc. Finally, for intermediate values of the next-nearest-neighbor hopping amplitude ${t}_{c}^{{*}^{\ensuremath{'}}}<{t}^{\ensuremath{'}}<{t}_{c}^{\ensuremath{'}}$ we find that with increasing on-site repulsion, at
Uc1 the model undergoes a second-order commensurate-incommensurate-type transition from a band insulator into a metallic state and at larger
Uc2 there is a Kosterlitz-Thouless-type transition from a metal to a ferroelectric insulator.
Density matrix renormalization group methods are used to investigate the quantum phase diagram of a one-dimensional half-filled ionic Peierls-Hubbard model at the antiadiabatic limit where quantum phonon fluctuations are taken into account partially. We found that two continuous phase transitions always exist from dimerized spin-gapped (bond-order-wave) state to band-insulator and undimerized spin-gapless (Mott-insulator) phase while undimerized spin-gapless phase vanishes at the adiabatic limit. Our results indicate that quantum phonon fluctuations, electron-electron interaction, and ionic potential combine in the formation of the bond-order wave phase.
We investigate the neutral-to-ionic insulator-insulator transition in one-dimensional materials by treating a strong-coupling effective model based on the ionic Hubbard model using the density-matrix renormalization group and finite-size scaling. The effective model, formulated in a spin-one representation, contains a single parameter. We carry out an extensive finite-size scaling analysis of the relevant gaps and susceptibilities to characterize the two zero-temperature transitions. We find that the transition from the ionic band-insulating phase to an intermediate spontaneously dimerized phase is Ising, and the transition from the dimerized phase to the Mott-insulating phase is Kosterlitz-Thouless, in agreement with the field-theory-based predictions.
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.
We use the finite-size, density-matrix-renormalization-group (FSDMRG) method to obtain the phase diagram of the one-dimensional
(d=1) extended Bose-Hubbard model for density $\ensuremath{\rho}=1$ in the $U\ensuremath{-}V$ plane, where
U and
V are, respectively, onsite and nearest-neighbor interactions. The phase diagram comprises three phases: superfluid (SF), Mott insulator (MI), and mass-density-wave (MDW). For small values of
U and
V, we get a reentrant SF-MI-SF phase transition. For intermediate values of interactions the SF phase is sandwiched between MI and MDW phases with continuous SF-MI and SF-MDW transitions. We show, by a detailed, finite-size scaling analysis, that the MI-SF transition is of Kosterlitz-Thouless (KT) type whereas the MDW-SF transition has both KT and two-dimensional Ising characters. For large values of
U and
V we get a direct, first-order, MI-MDW transition. The MI-SF, MDW-SF, and MI-MDW phase boundaries join at a bicritical point at $(U,V)=(8.5\ifmmode\pm\else\textpm\fi{}0.05,4.75\ifmmode\pm\else\textpm\fi{}0.05)$.