We study quantum phase transitions by measuring the bond energy, the number density, and the half-chain entanglement entropy in the one-dimensional ionic Hubbard model. By performing the infinite density matrix renormalization group with matrix product operator, we obtain ground states as the canonical form of matrix product states. Depending on the chemical potential and the staggered potential, the number density and the half-chain entanglement entropy shows clear signatures of the Mott transition. Our results confirm the success of the matrix product operator method for investigation of itinerant fermion systems.
We study the ionic Hubbard model at temperature T=0 within the mean-field approximation, and show that the charge gap does not close completely at the ionic-band insulator to antiferromagnetic insulator transition, contrary to previous expectations. Furthermore, we find an intermediate phase for on-site repulsions $U>U_c$ for different lattices, and calculate the phase diagram for the ionic Hubbard model with alternating U, corresponding to a Cu-O lattice.
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 b…
We derive an effective spin Hamiltonian for the one-dimensional half-filled tetramerized ionic-Hubbard model in the limit of strong on-site repulsion. We show that the effective Hamiltonian which describes the low-energy spin sector of the model is a spin S=1/2 Heisenberg Hamiltonian with alternating nearest-neighbour exchange.
Using the nonlocal coherent-potential approximation we study the effect of intersite spatial correlations on the transition from band insulator to metal as well as from metal to Mott insulator in the "alloy analogy" approach to the paramagnetic solution of the half-filled ionic Hubbard model. We find that intersite spatial correlations enhance the metallic phase.
A detailed study of electronic phase transitions in the ionic Hubbard model at half filling is presented. Within the dynamical mean field approximation a series of transitions from the band insulator via a metallic state to a Mott-Hubbard insulating phase is found at intermediate values of the one-body potential $Δ$ with increasing the Coulomb interaction $U$. We obtain a critical region in which the metallic phase disappears and a {\it novel} coexistence phase between the band and the Mott insulating state sets in. Our results are consistent with those obtained at low dimensions, thus they pr…
We investigate the ground state phase diagram of the one-dimensional ionic Hubbard model with an alternating potential at half-filling by the bosonization technique as well as by numerical diagonalization of finite systems with the Lanczos and DMRG methods. Our results support the existence of a single "metallic" transition point from a band to a correlated insulator with simultaneous charge and bond-charge order. In addition, we present results for the optical conductivity obtained by the dynamical DMRG method. The insulator-insulator phase transition scenario is discussed in detail including…
The interaction-driven insulator-to-metal transition has been reported in the ionic Hubbard model (IHM) for moderate interaction $U$, while its metallic phase only occupies a narrow region in the phase diagram. To explore the enlargement of the metallic regime, we extend the ionic Hubbard model to two coupled layers and study the interplay of interlayer hybridization $V$ and two types of intralayer staggered potentials $Δ$: one with the same (in-phase) and the other with a $π$-phase shift (anti-phase) potential between layers. Our determinant Quantum Monte Carlo (DQMC) simulations at lowest ac…
We derive an effective spin Hamiltonian for the one-dimensional half-filled asymmetric ionic Hubbard model with alternating on-site interaction in the limit of strong repulsion. It is shown that the effective Hamiltonian is that of a spin $S=1/2$ anisotropic $XXZ$ Heisenberg chain with alternating next-nearest-neighbor and three-spin couplings in the presence of a uniform and a staggered magnetic field.
The one-electron spectral-weight function of the half-filled ionic Hubbard model is calculated by means of Quantum Monte Carlo. A metallic regimen occurs between two values of the coupling constant (Hubbard U) U1 < U2 . The system is a band insulator below U1, and an increasingly antiferromagnetic (AF) insulator above U2 evolving into a Mott insulator as U tends to infinity . The intermediate regimen which is both AF and dimerized, is caused by a two-peak structure at k = 0,5 pi (the Fermi surface). As U increases both peaks approach each other, overlap, and separate again, the system becoming…
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 pha…
Density matrix renormalization group methods are used to investigate the quantum phase diagram of a one-dimensional half-filled ionic Hubbard model with bond-charge attraction, which can be mapped from the Su-Schrieffer-Heeger-type electron-phonon coupling at the antiadiabatic limit. A bond order wave (dimerized) phase which separates the band insulator from the Mott insulator always exists as long as electron-phonon coupling is present. This is qualitatively different from that at the adiabatic limit. Our results indicate that electron-electron interaction, ionic potential and quantum phonon …
We use Perturbative Continuous Unitary Transformations (PCUT) to study the one dimensional Extended Ionic Hubbard Model (EIHM) at half-filling in the band insulator region. The extended ionic Hubbard model, in addition to the usual ionic Hubbard model, includes an inter-site nearest-neighbor (n.n.) repulsion, $V$. We consider the ionic potential as unperturbed part of the Hamiltonian, while the hopping and interaction (quartic) terms are treated as perturbation. We calculate total energy and ionicity in the ground state. Above the ground state, (i) we calculate the single particle excitation s…
Paramagnetic solutions of the ionic Hubbard model at half-filling in dimensions $D>2$ indicate that the band and the Mott insulator phases are separated by a metallic phase. We present zero-temperature dynamical mean-field theory solutions, which include antiferromagnetic long-range order, and show that the one-particle spectral functions always possess an energy gap and therefore the system is insulating for all interaction strengths. The staggered charge density modulation coexists with antiferromagnetic long-range order of Néel type.
We employ the dynamical mean field approximation to study the effects of ionic potential ($Δ$) on the square lattice Hubbard model. At half-filling when the staggered potential ($Δ$) dominates the on-site Hubbard interaction ($U$), the system is in the band insulator phase. We find that competition between $U$ and $Δ$ can suppress the gap to zero and leading to an intermediate metallic region. At the large-$U$ limit, we identify a Mott insulator phase where the gap opens again and increases upon increasing the Hubbard interaction U. For $U\leq 9t$ and $Δ\approx 0$ the phase of the system is me…
We extend to charge and bond operators the transformation that maps the ionic Hubbard model at half filling onto an effective spin Hamiltonian. Using these operators we calculate the amplitude of the charge density wave in different dimensions. In one dimension, the charge-charge correlations at large distance d decay as 1/(d^3 ln^{3/2}d), in spite of the presence of a charge gap, as a consequence of remaining charge-spin coupling. Bond-bond correlations decay as (-1)^d 1/(d ln^{3/2}d) as in the usual Hubbard model.
We present a numerical study of the charge dynamical structure factor N(k,omega) of a one-dimensional (1D) ionic Hubbard model in the Mott insulator phase. We show that the low-energy spectrum of N(k,omega) is expressed in terms of the spin operators for the spin degrees of freedom. Numerical results of N(k,omega) for the spin degrees of freedom, obtained by the Lanczos diagonalization method, well reproduce the low-energy spectrum of N(k,omega) of the 1D ionic Hubbard model. In addition, we show that these spectral peaks probe the dispersion of the spin-singlet excitations of the system and a…
We derive an effective Hamiltonian for the ionic Hubbard model at half filling, extended to include nearest-neighbor repulsion. Using a spin-particle transformation, the effective model is mapped onto simple spin-1 models in two particular cases. Using another spin-particle transformation, a slightly modified model is mapped into an SU(3) antiferromagnetic Heisenberg model whose exact ground state is known to be spontaneously dimerized. From the effective models several properties of the dimerized phase are discussed, like ferroelectricity and fractional charge excitations. Using bosonization …
We investigate the ground-state phase diagram of the one-dimensional "ionic" Hubbard model with an alternating periodic potential at half-filling by numerical diagonalization of finite systems with the Lanczos and density matrix renormalization group (DMRG) methods. We identify an insulator-insulator phase transition from a band to a correlated insulator with simultaneous charge and bond-charge order. The transition point is characterized by the vanishing of the optical excitation gap while simultaneously the charge and spin gaps remain finite and equal. Indications for a possible second trans…
Dynamics of charge density and lattice displacements after the neutral phase is photoexcited is studied by solving the time-dependent Schrödinger equation for a one-dimensional extended Peierls-Hubbard model with alternating potentials. In contrast to the ionic-to-neutral transition studied previously, the neutral-to-ionic transition proceeds in an uncooperative manner as far as the one-dimensional system is concerned. The final ionicity is a linear function of the increment of the total energy. After the electric field is turned off, the electronic state does not significantly change, roughly…
We investigate the phases of the ionic Hubbard model in a two-dimensional square lattice using determinant quantum Monte Carlo (DQMC). At half-filling, when the interaction strength or the staggered potential dominate 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 foun…
Unconventional phases often occur where two competing mechanisms compensate. An excellent example is the ionic Hubbard model where the alternating local potential $δ$, favoring a band insulator (BI), competes with the local repulsion $U$, favoring a Mott insulator (MI). By continuous unitary transformations we derive effective models in which we study the softening of various excitons. The softening signals the instability towards new phases that we describe on the mean-field level. On increasing $U$ from the BI in two dimensions, we find a bond-ordered phase breaking orientational symmetry du…
Quantum Monte Carlo methods are used to study a quantum phase transition in a 1D Hubbard model with a staggered ionic potential (D). Using recently formulated methods, the electronic polarization and localization are determined directly from the correlated ground state wavefunction and compared to results of previous work using exact diagonalization and Hartree-Fock. We find that the model undergoes a thermodynamic transition from a band insulator (BI) to a broken-symmetry bond ordered (BO) phase as the ratio of U/D is increased. Since it is known that at D = 0 the usual Hubbard model is a Mot…
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. Furt…
We investigate the local moment formation in the half-filled SU($N$) Hubbard model under a staggered ionic potential. As the Hubbard $U$ increases, the charge fluctuations are suppressed and eventually frozen when $U$ is above a critical value $U_c$, marking the development of well-defined local moment with integer $m$ fermions on the A-sublattice and $(N-m)$ fermions on the B-sublattice, respectively. We obtain an analytical solution for $U_c$ for the paramagnetic ground state within the variational Gutzwiller approximation and renormalized mean field theory. For large $N$, $U_c$ is found to …
In a honeycomb lattice the symmetry has been broken by adding an ionic potential and a single-particle gap was generated in the spectrum. We have employed the iterative perturbation theory (IPT) in dynamical mean field approximation method to study the effects of competition between $U$ and $Δ$ on energy gap and renormalized Fermi velocity. We found, the competition between the single-particle gap parameter and the Hubbard potential closed the energy gap and restored the semi-metal phase, then the gap is opened again in Mott insulator phase. For a fixed $Δ$ by increasing $U$, the renormalized …
We investigate the microscopic dynamics at the initial stage of photoinduced phase transitions in tetrathiafulvalene-$p$-chloranil by exact diagonalization. We first show that the one-dimensional extended Peierls-Hubbard model exhibits a neutral phase with small ionicity and negligible dimerization and an ionic phase with moderate ionicity and dimerization. Aside from these phases, we find a doubly ionized phase with strong dimerization that we call the "dipole" phase. These ground-state phases are characterized by various order parameters and the Zak phase, which is relevant to electronic pol…
Exact ground states, charge densities and excitation energies are found using valence bond methods for N-site modified Hubbard models with uniform spacing. At the neutral-ionic transition (NIT), the ground state has a symmetry crossover in 4n, 4n+2 rings with periodic and antiperiodic boundary conditions, respectively. The modified Hubbard model has a continuous NIT between a diamagnetic band insulator on the paired side and a paramagnetic Mott insulator on the covalent side. The singlet-triplet (ST), singlet-singlet (SS) and charge gaps for finite N indicate that the ST and SS gaps close at t…
Dynamics of ionic-to-neutral and neutral-to-ionic phase transitions induced by intrachain charge-transfer photoexcitations are studied in a quasi-one-dimensional extended Hubbard model with alternating potentials and an electron-lattice coupling for mixed-stack charge-transfer complexes. For interchain couplings, we use electron-electron interactions previously estimated for TTF-CA (TTF=tetrathiafulvalene, CA=chloranil). Photoexcitation is introduced by a pulse of oscillating electric field. The time-dependent Hartree-Fock approximation is used for the electronic part, and the classical approx…
A detailed study of the one-dimensional ionic Hubbard model with interaction $U$ is presented. We focus on the band insulating (BI) phase and the spontaneously dimerized insulating (SDI) phase which appears on increasing $U$. By a recently introduced continuous unitary transformation [Krull et al.\ Phys. Rev. B {\bf 86}, 125113 (2012)] we are able to describe the system even close to the phase transition from BI to SDI although the bare perturbative series diverges before the transition is reached. First, the dispersion of single fermionic quasiparticles is determined in the full Brillouin zon…
By employing the exact-diagonalization method, we revisit the ground-state phase diagram of the Haldane-Hubbard model on the honeycomb lattice with staggered sublattice potentials. The phase diagram includes the band insulator, Mott insulator, and two Chern insulator phases with Chern numbers C=2 and C=1, respectively. The character of transitions between different phases is studied by analyzing the lower-lying energy levels, excitation gaps, structure factors, and fidelity metric. We find that the C=1 phase can be continuously deformed into the C=2 phase without a gap closure in the periodic …
We investigated the ionic Hubbard model with mass imbalance in one dimension, using the density matrix renormalization group method. This model exhibits a band insulator phase and an antiferromagnetic one, both with a finite spin gap. We found that this quantum phase transition is continuous, unalike the previous mean-field theory result. The von Neumann block entropy is maximum at the critical points, a fact that we used to build the phase diagram.
Ground state (GS) phase diagram of the one dimensional repulsive Hubbard model with both nearest neighbor ($t$) and next-nearest-neighbor ($t^{\prime}$) hopping and a staggered potential ($Δ$) is determined in the case of half-filled band and zero net magnetization within the mean-field theory. The model may be realized by cold atoms in engineered optical lattices. Connection between the peculiarities of the GS phase diagram of the interacting system and the topological Lifshitz transition in GS of free particle chain is discussed. The mean-field Hamiltonian is given by six order parameters, w…
Photoinduced dynamics of charge density and lattice displacements is calculated by solving the time-dependent Schrödinger equation for a one-dimensional extended Peierls-Hubbard model with alternating potentials for the mixed-stack organic charge-transfer complex, TTF-CA. A pulse of oscillating electric field is incorporated into the Peierls phase of the transfer integral. The frequency, the amplitude, and the duration of the pulse are varied to study the nonlinear and cooperative character of the photoinduced transition. When the dimerized ionic phase is photoexcited, the threshold behavior i…
We study the zero-temperature phase diagram of the half-filled one-dimensional ionic Hubbard model. This model is governed by the interplay of the on-site Coulomb repulsion and an alternating one-particle potential. Various many-body energy gaps, the charge-density-wave and bond-order parameters, the electric as well as the bond-order susceptibilities, and the density-density correlation function are calculated using the density-matrix renormalization group method. In order to obtain a comprehensive picture, we investigate systems with open as well as periodic boundary conditions and study the…
The ionic Hubbard model on a cubic lattice is investigated using analytical approximations and Wilson's renormalization group for the charge excitation spectrum. Near the Mott insulating regime, where the Hubbard repulsion starts to dominate all energies, the formation of correlated bands is described. The corresponding partial spectral weights and local densities of states show characteristic features, which compare well with a hybridized-band picture appropriate for the regime at small $U$, which at half-filling is known as a band insulator. In particular, a narrow charge gap is obtained at …
The dipole P(F) of systems with periodic boundary conditions (PBC) in a static electric field F is applied to one-dimensional Peierls-Hubbard models for organic charge-transfer (CT) salts. Exact results for P(F) are obtained for finite systems of N = 14 and 16 sites that are almost converged to infinite chains in deformable lattices subject to a Peierls transition. The electronic polarizability per site, α_{el} = (\partial P/\partial F)_0, of rigid stacks with alternating transfer integrals t(1 +/- δ) diverges at the neutral-ionic transition for δ= 0 but remains finite for δ> 0 in dimerized ch…
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 antiferromag…
In our earlier work [M. Hafez, {\em et al.}, Phys. Lett. A {\bf 373} (2009) 4479] we employed the flow equation method to obtain a classic effective model from a quantum mechanical parent Hamiltonian called, the ionic Hubbard model (IHM). The classical ionic Hubbard model (CIHM) obtained in this way contains solely Fermionic occupation numbers of two species corresponding to particles with $\up$ and $\down$ spin, respectively. In this paper, we employ the transfer matrix method to analytically solve the CIHM at finite temperature in one dimension. In the limit of zero temperature, we find two …
A repulsive Hubbard model with both spin-asymmetric hopping (${t_\uparrow\neq t_\downarrow}$) and a staggered potential (of strength $Δ$) is studied in one dimension. The model is a compound of the mass-imbalanced (${t_\uparrow\neq t_\downarrow}$, ${Δ=0}$) and ionic (${t_\uparrow = t_\downarrow}$, ${Δ>0}$) Hubbard models, and may be realized by cold atoms in engineered optical lattices. We use mostly mean-field theory to determine the phases and phase transitions in the ground state for a half-filled band (one particle per site). We find that a period-two modulation of the particle (or charge)…
We investigate the ground state phase diagram of the half-filled $t-t^{\prime}$ repulsive Hubbard model in the presence of a staggered ionic potential $Δ$, using the continuum-limit bosonization approach. We find, that with increasing on-site-repulsion $U$, depending on the value of the next-nearest-hopping amplitude $t^{\prime}$, the model shows three different versions of the ground state phase diagram. For $t^{\prime} < t^{\prime}_{\ast}$, the ground state phase diagram consists of the following three insulating phases: Band-Insulator at $U<U_{c}$, Ferroelectric Insulator at $U_{c} < U < U_…
An exotic phase, the bond order wave, characterized by the spontaneous dimerization of the hopping, has been predicted to exist sandwiched between the band and Mott insulators in systems described by the ionic Hubbard model. Despite growing theoretical evidences, this phase still evades experimental detection. Given the recent realization of the ionic Hubbard model in ultracold atomic gases, we propose here to detect the bond order wave using superlattice modulation spectroscopy. We demonstrate, with the help of time-dependent density-matrix renormalization group and bosonization, that this sp…
We use Lanczos exact diagonalization to compute the exact exchange-correlation (xc) potential of a Hubbard chain with large binding energy ("the bulk") followed by a chain with zero binding energy ("the vacuum"). Several results of density functional theory in the continuum (sometimes controversial) are verified in the lattice. In particular we show explicitly that the fundamental gap is given by the gap in the Kohn-Sham spectrum plus a contribution due to the jump of the xc-potential when a particle is added. The presence of a staggered potential and a nearest-neighbor interaction V allows to…
Motivated by superconductivity (SC) in layered nitrides, we study an ionic-Hubbard model on a honeycomb lattice, which consists of two sublattices with an energy-level offset, by using an optimization variational Monte Carlo method. Parameter values for the Coulomb interaction and the energy-level offset, to realize a band insulator in non-doped state, are evaluated, and the SC state is investigated in a carrier-doped band insulator. It is found that, in a weakly doped band insulator, spin fluctuation remains and the spin-singlet d-wave SC state is realized. Present results support an unconven…
In this work we analyze the spectral level statistics of the one-dimensional ionic Hubbard model, the Hubbard model with an alternating on-site potential. In particular, we focus on the statistics of the gap ratios between consecutive energy levels. This quantity is often used in order to signal whether a many-body system is integrable or chaotic. A chaotic system has typically the statistics of a Gaussian ensemble of random matrices while the spectral properties of the integrable system follow a Poisson statistics. We find that whereas the Hubbard model without alternating potential is known …
Motivated by the recent progress in time-resolved nonequilibrium spectroscopy in condensed matter, we study an optically excited one-dimensional ionic Hubbard model by exact diagonalization. The model is relevant to organic crystals, transition metal oxides, or ultracold atoms in optical lattices. We implement numerical pump-probe measurements to calculate time-dependent conductivity and single-particle spectral functions. In general, short optical excitation induces a metallic behavior imprinted as a Drude peak in conductivity or an in-gap density of states. In a Mott insulator, we find that …
We consider strongly correlated limit of variants of the Hubbard model (HM) in which on parts of the system it is energetically favourable to project out doublons from the low energy Hilbert space while on other sites of the system it is favourable to project out holes while still allowing for doublons. As an effect the low energy Hilbert space itself varies with sites of the system. Though the formalism is well developed for the case of doublon projection in the literature, case of hole projection has not been explored in detail so far. We derive basic framework by defining creation and annih…
We investigate the ionic Hubbard model (IHM) at half-filling in the limit of strong correlations and large ionic potential. The low energy effective Hamiltonian in this limit, obtained by a similarity transformation, is a modified $t-J$ model with effective second neighbour hopping terms. We explore the possibilities of d-wave pairing and extended s-wave pairing superconducting (SC) phases on a two dimensional square lattice at zero temperature within a Gutzwiller projected renormalized mean field theory. In the sector of solutions that forbid spin ordering, the system shows a finite non-zero …
Taking the site-diagonal terms of the one-dimensional ionic Hubbard model (IHM) as $H_0$, we employ Continuous Unitary Transformations (CUT) to obtain a "classical" effective Hamiltonian in which hopping term has been integrated out. For this Hamiltonian spin gap and charge gap are calculated at half-filling and subject to periodic boundary conditions. Our calculations indicate two transition points. In fixed $Δ$, as $U$ increases from zero, there is a region in which both spin gap and charge gap are positive and identical; characteristic of band insulators. Upon further increasing $U$, first …
We investigate the ground-state phase diagram of the Hubbard model for the AB$_{N-1}$ chain with filling 1/N, where $N$ is the number of atoms per unit cell. In the strong-coupling limit, a charge transition takes place from a band insulator (BI) to a correlated insulator (CI) for increasing on-site repulsion $U$ and positive on-site energy difference $Δ$ (energy at A sites lower than at B sites). In the weak-coupling limit, a bosonization analysis suggests that for $N > 2$ the physics is qualitatively similar to the case $N = 2$ which has already been studied: an intermediate phase emerges, w…
We study the phase diagram of the ionic Hubbard model (IHM) at half-filling 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 potential $Δ$ and the on-site Hubbard U. In both the methods we find that for a finite $Δ$ and at zero temperature, anti-ferromagnetic (AFM) order sets in beyond a threshold $U=U_{AF}$ via a first order phase transition below which the system is a paramagnetic band insulator. Both the m…
With the ionic Hubbard model (IHM) in mind, we construct a non-trivial generalization of the Bethe ansatz (BA) wave function which naturally generalizes the Lieb-Wu wave function with an ionic parameter $Δ$, and reduces to Lieb-Wu solution in the limit $Δ\to 0$. The resulting two-particle scattering matrix satisfies the Yang-Baxter equation. To the extent that the unit cells with more than two electrons (Choy-Haldane issue) are avoided on average, our wave function represents an effective soluiton for the one-dimensional IHM. The Choy-Haldane issue restricts the validity of our solution to low…
In this paper, we study the Hubbard model with intersite Coulomb interaction in the ionic limit (i.e. no kinetic energy). It is shown that this model is isomorphic to the spin-1 Ising model in presence of a crystal field and an external magnetic field. We show that for such models it is possible to find, for any dimension, a finite complete set of eigenoperators and eigenvalues of the Hamiltonian. Then, the hierarchy of the equations of motion closes and analytical expressions for the relevant Green's functions and correlation functions can be obtained. These expressions are formal because the…
We have studied the neutral-ionic transition in organic mixed-stack compounds. A unified model has been derived which, in limiting cases, is equivalent to the models proposed earlier, the donor-acceptor model and the ionic Hubbard model. Detailed numerical calculations have been performed on this unified model with the help of the density-matrix renormalization-group (DMRG) procedure calculating excitation gaps, ionicity, lattice site entropy, two-site entropy, and the dimer order parameter on long chains and the unified phase diagram has been determined.
In order to study consequences of the differences between the ionic-to-neutral and neutral-to-ionic transitions in the one-dimensional extended Peierls-Hubbard model with alternating potentials for the TTF-CA complex, we introduce a double pulse of oscillating electric field in the time-dependent Schrödinger equation and vary the interval between the two pulses as well as their strengths. When the dimerized ionic phase is photoexcited, the interference effect is clearly observed owing to the coherence of charge density and lattice displacements. Namely, the two pulses constructively interfere …
