We use a recently developed extension of the weak coupling diagrammatic determinantal quantum Monte Carlo method to investigate the spin, charge and single particle spectral functions of the one-dimensional quarter-filled Holstein model with phonon frequency $ω_0 = 0.1 t$. As a function of the dimensionless electron-phonon coupling we observe a transition from a Luttinger to a Luther-Emery liquid with dominant $2k_f$ charge fluctuations. Emphasis is placed on the temperature dependence of the single particle spectral function. At high temperatures and in both phases it is well accounted for within a self-consistent Born approximation. In the low temperature Luttinger liquid phase we observe features which compare favorably with a bosonization approach retaining only forward scattering. In the Luther-Emery phase, the spectral function at low temperatures shows a quasiparticle gap which matches half the spin gap whereas at temperatures above which this quasiparticle gap closes, characteristic features of the Luttinger liquid model are apparent. Our results are based on lattice simulations on chains up to L=20 for two-particle properties and on CDMFT calculations with clusters up to 12 sites for the single-particle spectral function.
We have studied the influence of nearest-neighbor (NN) repulsion on the low frequency phase diagram of a quarter-filled Hubbard-Holstein chain. The NN repulsion term induces the apparition of two new long range ordered phases (one $4k_F$ CDW for positive $U_{eff} = U-2g^2/ω$ and one $2k_F$ CDW for negative $U_{eff}$) that did not exist in the V=0 phase diagram. These results are put into perspective with the newly observed charge ordered phases in organic conductors and an interpretation of their origin in terms of electron-molecular vibration coupling is suggested.
We study a two-dimensional Hubbard-Holstein model with phonons treated in the adiabatic limit. A Hartree-Fock decomposition is employed for the Hubbard term. A range of electronic densities are discussed with special emphasis on the quarter-filling ($n=0.5$). We argue that the quarter-filled system is relevant for the electronic properties observed at the interface between LaAlO$_3$ and SrTiO$_3$, where half-electron per unit cell is transferred to the TiO$_2$ layer as a consequence of the polar discontinuity at the interface. In addition to presenting the overall phase diagrams, we identify a…
We use continuous-time quantum Monte Carlo simulations to study retardation effects in the metallic, quarter-filled Holstein model in one dimension. Based on results which include the one- and two-particle spectral functions as well as the optical conductivity, we conclude that with increasing phonon frequency the ground state evolves from one with dominant diagonal order---2k_F charge correlations---to one with dominant off-diagonal fluctuations, namely s-wave pairing correlations. In the parameter range of this crossover, our numerical results support the existence of a spin gap for all phon…
We derive an effective electronic Hamiltonian for square lattice Hubbard-Holstein model (HHM) in the strong electron-electron (e-e) and electron-phonon (e-ph) coupling regime and under non-adiabatic conditions ($t/ω_0 \leq 1$), $t$ and $ω_0$ being the electron hopping and phonon frequency respectively. Using Density Matrix Renormalization Group method, we simulate this effective electronic model on $4-$Leg cylinder system at quarter-filling and present a phase diagram in $g-U$ plane where $g$ and $U$ are being the e-ph coupling constant and Hubbard on-site interaction respectively. For larger …
In order to clarify the physics of the crossover from a spin-density-wave (SDW) Mott insulator to a charge-density-wave (CDW) Peierls insulator in one-dimensional (1D) systems, we investigate the Hubbard-Holstein Hamiltonian at half filling within a density matrix renormalisation group (DMRG) approach. Determining the spin and charge correlation exponents, the momentum distribution function, and various excitation gaps, we confirm that an intervening metallic phase expands the SDW-CDW transition in the weak-coupling regime.
The formation of a finite density multipolaronic state is analyzed in the context of the Holstein model using the Dynamical Mean-Field Theory. The spinless and spinful fermion cases are compared to disentangle the polaron crossover from the bipolaron formation. The exact solution of Dynamical Mean-Field Theory is compared with weak-coupling perturbation theory, non-crossing (Migdal), and vertex correction approximations. We show that polaron formation is not associated to a metal-insulator transition, which is instead due to bipolaron formation.
We analyze the ground-state properties of strongly-correlated electrons coupled with phonons by means of a generalized Gutzwiller wavefunction which includes phononic degrees of freedom. We study in detail the paramagnetic half-filled Hubbard-Holstein model, where the electron-electron interaction can lead to a Mott transition, and the electron-phonon coupling to a bipolaronic transition. We critically discuss the quality of the proposed wavefunction in describing the various transitions and crossovers that occur as a function of the parameters. Previous variational attempts are recovered as p…
We re-examine the Peierls insulator to Mott insulator transition scenario in the one-dimensional Holstein-Hubbard model where, at half-filling, electron-phonon and electron-electron interactions compete for establishing charge- and spin-density-wave states, respectively. By means of large-scale density-matrix renormalization group calculations we determine the spin, single-particle and two-particle excitation gaps and prove--in the course of a careful finite-size scaling analysis--recent claims for an intervening metallic phase in the weak-coupling regime. We show that for large phonon frequen…
We reexamine the nature of the metallic phase of the one-dimensional half-filled Holstein model of spinless fermions. To this end we determine the Tomonaga-Luttinger-liquid correlation parameter $K_ρ$ by large-scale density-matrix renormalisation-group (DMRG) calculations, exploiting (i) the leading-order scaling relations between the ground-state energy and the single-particle excitation gap and (ii) the static charge structure factor in the long-wavelength limit. While both approaches give almost identical results for intermediate-to-large phonon frequencies, we find contrasting behaviour in…
The interplay between quarter-filled and half-filled umklapp scattering has been examined by applying the renormalization group method to a one-dimensional quarter-filled electron system with dimerization, on-site (U) and nearest-neighbor (V) repulsive interactions. The phase diagram on the U-V plane is obtained at absolute zero temperature where the Mott insulator (the charge ordered insulator) is found for smaller (larger) V. By choosing the moderate parameter in the region of Mott insulator, it is shown that the resistivity exhibits a crossover from behavior of quarter-filling to that of ha…
Single-- and two-particle excitation spectra of the one-dimensional, half-filled Holstein-Hubbard model are calculated using the continuous-time quantum Monte Carlo method. In the metallic phase, the results are consistent with a Luther-Emery liquid that has gapped spin and single-particle excitations but a gapless charge mode. However, given the initially exponential dependence of the spin gap on the backscattering matrix element, the numerical excitation spectra appear gapless in the weak-coupling regime, and therefore resemble those of a Luttinger liquid. The Mott phase has the expected cha…
The effects of quantum lattice fluctuations on the Peierls transition are studied within the one--dimensional Holstein molecular crystal model by means of exact diagonalization methods. Applying a very efficient variational Lanczos technique, the ground--state phase diagram is obtained in excellent agreement with predictions of recent density matrix renormalization group calculations. The transition to the charge--density--wave regime is signaled by a strong increase in the charge structure factor. In the metallic regime, the non--universal Luttinger liquid parameters (charge velocity and coup…
The electronic properties of the quarter-filled extended Peierls-Holstein-Hubbard model that includes lattice distortions and molecular deformations are investigated theoretically using the bosonization approach. We predict the existence of a wide variety of charge-elastic phases depending of the values of the Peierls and Holstein couplings. We include the effect of the Peierls deformation in the nearest-neighbor repulsion V, that may be present in real materials where Coulomb interactions depend strongly on the distance, and we show that the phase diagram changes substantially for large V whe…
We present a determinant quantum Monte Carlo study of the competition between instantaneous on-site Coulomb repulsion and retarded phonon-mediated attraction between electrons, as described by the two dimensional Hubbard-Holstein model. At half filling, we find a strong competition between antiferromagnetism (AFM) and charge density wave (CDW) order. We demonstrate that a simple picture of AFM-CDW competition that incorporates the phonon mediated attraction into an effective-U Hubbard model requires significant refinement. Specifically, retardation effects slow the onset of charge order, so th…
Strong co-operative interactions occur between four different broken symmetries involving charge-ordering and bond distortions in the quarter-filled correlated zigzag electron ladder. The ground state is singlet, with spin gap several times larger than in the spin-Peierls state of the one-dimensional quarter-filled chain with the same parameters. We propose the quarter-filled zigzag electron ladder model for several different organic charge-transfer solids with coupled pairs of quasi-one-dimensional stacks, the spin-gap transition temperatures in which are unusually high.
We present electron and phonon spectral functions calculated from determinant quantum Monte Carlo simulations of the half-filled two-dimensional Hubbard-Holstein model on a square lattice. By tuning the relative electron-electron ($e$-$e$) and electron-phonon ($e$-$ph$) interaction strengths, we show the electron spectral function evolving between antiferromagnetic insulating, metallic, and charge density wave insulating phases. The phonon spectra concurrently gain a strong momentum dependence and soften in energy upon approaching the charge density wave phase. In particular, we study how the …
We show that, by an appropriate choice of auxiliary fields and exact integration of the phonon degrees of freedom, it is possible to define a 'sign-free' path integral for the so called Hubbard-Holstein model at half-filling. We use a statistical method, based on an accelerated and efficient Langevin dynamics, for evaluating all relevant correlation functions of the model. Preliminary calculations at $U/t=4$ and $U/t=1$, for $ω_0/t=1$, indicate a quite extended region around $U \simeq {g^2 \over ω_0}$ without either antiferromagnetic or charge-density-wave orders, separating two quantum critic…
We investigate ordered phases (s-wave superconducting (SC), antiferromagnetic (AF) and charge ordered (CO) phases) of the half-filled Holstein-Hubbard model using the dynamical mean-field theory in combination with a continuous time quantum Monte Carlo impurity solver. We particularly focus on the parameter regime where the electron-electron Coulomb interaction and the phonon mediated retarded attractive interaction are both comparable to the bare electron bandwidth to understand the interplay of these interactions and the retardation effects due to finite phonon frequency ω_0. Results for the…
We use an unbiased, continuous-time quantum Monte Carlo method to address the possibility of a zero-temperature phase without charge-density-wave (CDW) order in the Holstein and, by extension, the Holstein-Hubbard model on the half-filled square lattice. In particular, we present results spanning the whole range of phonon frequencies, allowing us to use the well understood adiabatic and antiadiabatic limits as reference points. For all parameters considered, our data suggest that CDW correlations are stronger than pairing correlations even at very low temperatures. These findings are compatibl…
Elementary excitations of the 4k$_F$ charge density wave state of a quarter-filled strongly correlated electronic one-dimensional chain are investigated in the presence of dispersionless quantum optical phonons using Density Matrix Renormalization Group techniques. Such excitations are shown to be topological unbound solitons carrying charge $e/2$. Relevance to the 4k$_F$ charge density wave instability in $\rm (DI-DCNQI)_2Ag$ or recently discovered in (TMTTF)$_2$X (X=PF$_6$, AsF$_6$) is discussed.
Spin density wave (SDW) states at quarter-filling, which coexist with charge density wave (CDW) states, have been examined where the critical temperature is calculated for an extended Hubbard model with long range repulsive interactions. Within the mean-field theory, it is shown that the first order transition occurs with decreasing temperature for interactions located around the boundary between SDW state and CDW state.
We examine critical properties of the quarter-filled one-dimensional Hubbard model with dimerization and with the onsite and nearest-neighbor Coulomb repulsion U and V. By utilizing the bosonization method, it is shown that the system exhibits an Ising quantum phase transition from the Mott insulating state to the charge-ordered insulating state. It is also shown that the dielectric permittivity exhibits a strong enhancement as decreasing temperature with power-law dependence at the Ising critical point.
We examine effects of the next-nearest-neighbor repulsion on electronic states of a one-dimensional interacting electron system which consists of quarter-filled band and interactions of on-site and nearest-neighbor repulsion. We derive the effective Hamiltonian for the electrons around wave number $\pm \kf$ ($\kf$: Fermi wave number) and apply the renormalization group method to the bosonized Hamiltonian. It is shown that the next-nearest-neighbor repulsion makes $4\kf$-charge ordering unstable and suppresses the spin fluctuation. Further the excitation gaps and spin susceptibility are also ev…
We derive an effective Hamiltonian for the one-dimensional Hubbard-Holstein model, valid in a regime of both strong electron-electron (e-e) and electron-phonon (e-ph) interactions and in the non-adiabatic limit ($t/ω_0 \leq 1$), by using a non-perturbative approach. We obtain the phase diagram at quarter-filling by employing a modified Lanczos method and studying various density-density correlations. The spin-spin AF (antiferromagnetic) interactions and nearest-neighbor repulsion, resulting from the e-e and the e-ph interactions respectively, are the dominant terms (compared to hopping) and co…
We report density-matrix renormalization group calculations of spin gaps in the quarter-filled correlated two-leg rectangular ladder with bond-dimerization along the legs of the ladder. In the small rung-coupling region, dimerization along the leg bonds can lead to large enhancement of the spin gap. Electron-electron interactions further enhance the spin gap, which is nonzero for all values of the rung electron hopping and for arbitrarily small bond-dimerization. Very large spin gaps, as are found experimentally in quarter-filled band organic charge-transfer solids with coupled pairs of quasi-…
An investigation of the P/T phase diagram of the quarter-filled organic conductors, [EDT-TTF-CONMe2]2X, is reported on the basis of transport and NMR studies of two members, X=AsF6 and Br of the family. The strongly insulating character of these materials in the low pressure regime has been attributed to a remarkably stable charge ordered state confirmed by 13C NMR and the only existence of 1/4 Umklapp e-e scattering favoring a charge ordering instead of the 1D Mott localization seen in (TM)2X which are quarter-filled compounds with dimerization. A non magnetic insulating phase instead of the …
We investigate charge ordering in a quarter-filled ladder at finite temperature by determinantal Quantum Monte Carlo. The sign problem is moderate in a wide range of model parameters relevant for NaV2O5. The charge order parameter exhibits a crossover as a function of inverse temperature on finite systems. Above a critical nearest neighbor Coulomb repulsion, the correlation length grows exponentially with inverse temperature, indicative of the ordered phase at T=0. We find a clear single-particle gap manifesting itself in a flat n(μ) dependence at large nearest neighbor Coulomb repulsion.
Charge and spin-Peierls instabilities in quarter-filled (n=1/2) compounds consisting of coupled ladders and/or zig-zag chains are investigated. Hubbard and t-J models including local Holstein and/or Peierls couplings to the lattice are studied by numerical techniques. Next nearest neighbor hopping and magnetic exchange, and short-range Coulomb interactions are also considered. We show that, generically, these systems undergo instabilities towards the formation of Charge Density Waves, Bond Order Waves and (generalized) spin-Peierls modulated structures. Moderate electron-electron and electron-…
Previous work has demonstrated the existence of soliton defect states with charges +/- e/2 in the limits of zero and of infinite on-site Coulomb interactions in the one-dimensional (1D) quarter-filled band. For large but finite on-site Coulomb interaction, the low temperature 2k_F bond distortion that occurs within the 4k_F bond-distorted phase is accompanied by charge-ordering on the sites. We show that a ``re-integerization'' of the defect charge occurs in this bond-charge density wave (BCDW) state due to a ``binding'' of the fractional charges. We indicate briefly possible implications of t…
For a systematic study of charge degrees of freedom in lattices with geometric frustration, we consider spinless fermions on the checkerboard lattice with nearest-neighbor hopping $t$ and nearest-neighbor repulsion $V$ at quarter-filling. An effective Hamiltonian for the limit $|t|\ll V$ is given to lowest non-vanishing order by the ring exchange ($\sim t^{3}/V^{2}$). We show that the system can equivalently be described by hard-core bosons and map the model to a confining U(1) lattice gauge theory.
We study numerically the ground state properties of the one-dimensional quarter-filled strongly correlated electronic system interacting antiferromagnetically with localized $S=1/2$ spins. It is shown that the charge-ordered state is significantly stabilized by the introduction of relatively small coupling with the localized spins. When the coupling becomes large the spin and charge degrees of freedom behave quite independently and the ferromagnetism is realized. Moreover, the coexistence of ferromagnetism with charge order is seen under strong electronic interaction. Our results suggest that …
An extended Hubbard model (including nearest-neighbor repulsion and antiferromagnetic spin exchange) is investigated on the frustrated checkerboard lattice, a two-dimensional analog of the pyrochlore lattice. Combining Gutzwiller renormalized mean-field (MF) calculations, exact diagonalization (ED) techniques, and a weak-coupling renormalization group (RG) analysis we provide strong evidence for a crystalline valence bond plaquette phase at quarter-filling. The ground state is twofold degenerate and breaks translation symmetry. The bond energies show a staggering while the charge distribution …
We study spin fluctuations in quarter-filled one-dimensional spin-density-wave systems in presence of short-range Coulomb interactions. By applying a path integral method, the spin-wave velocity is calculated as a function of on-site (U), nearest (V) and next-nearest (V_2) neighbor-site interactions. With increasing V or V_2, the pure spin-density-wave state evolves into a state with coexisting spin- and charge-density waves. The spin-wave velocity is reduced when several density waves coexist in the ground state, and may even vanish at large V. The effect of dimerization along the chain is al…
We consider a one-dimensional charge density wave (CDW) insulator formed by Umklapp processes in a quarter-filled band. The spectrum of the model consists of gapless, uncharged excitations carrying spin $\pm 1/2$ (spinons) and gapped, spinless excitations carrying charge $\pm e/2$ (solitons and antisolitons). We calculate the low-energy behaviour of the single-electron Green's function at zero temperature. The spectral function exhibits a rather featureless scattering continuum of two solitons and many spinons. The theory predicts that the gap observed by Angle Resolved Photoemission (ARPES) i…
We present the results of Quantum Monte Carlo calculations for a two dimensional frustrated Hubbard model coupled to bond phonons. The model is known to have a d-wave superconducting ground state in the limit of large phonon frequency for sufficiently strong electron-phonon coupling. In the absence of electron-phonon coupling the Hubbard interaction U enhances superconducting pairing in the quarter-filled (density $ρ$ = 0.5) band. We show here that at $ρ$ = 0.5 electron-electron and electron-phonon interactions cooperatively reinforce d-wave pairing, while competing with each other at all othe…
We investigate the ground-state properties of the one-dimensional two-band Hubbard model with different bandwidths. The density-matrix renormalization group method is applied to calculate the averaged electron occupancies $n$ as a function of the chemical potential $μ$. Both at quarter and half fillings, "charge plateaux" appear in the $n$-$μ$ plot, where $dμ/dn$ diverges and the Mott insulating states are realized. To see how the orbital polarization in the one-quarter charge plateau develops, we apply the second-order perturbation theory from the strong-coupling limit at quarter filling. The…
We investigate weakly coupled quarter-filled ladders with model parameters relevant for NaV_2O_5 using density-matrix renormalization group calculations on an extended Hubbard model coupled to the lattice. NaV2O5 exhibits super-antiferroelectric charge order with a zigzag pattern on each ladder. We show that this order, with a periodicity of four ladders, causes a spin dimerization along the ladder and a corresponding spin gap of the same magnitude as that observed experimentally. The spin gap is destroyed again at large charge order due to a restructuring of the spins. An analysis of an effec…
Using finite-temperature diagonalization we investigate the optical conductivity $σ(ω)$ and spin-orbital dynamics in the CE phase of half-doped manganites. We find $σ(ω)$ characterized by a broad spectrum with pronounced optical gap due to charge ordering induced by Coulomb and further neighbor Jahn-Teller interactions. With increasing temperature the conductivity shows a significant change over a wide energy range with a characteristic shift towards lower frequencies. In the low temperature CE phase we observe in-gap absorption due to combined orbiton-spin excitations.
The metal-insulator transition of the quarter-filled Hubbard model on triangular lattice is studied at the mean field level. We find a quasi-one dimensional metallic state with a collinear magnetic order competes closely with an insulating state with a non-coplanar magnetic order for both signs of the hopping integral $t$. In the strong correlation regime($U/|t|\gg1$), it is found that the metal-insulator transition of the system occurs in a two-step manner. The quasi-one dimensional metallic state with collinear magnetic order is found to be stable in an intermediate temperature region betwee…
The temperature dependence of the integrated optical conductivity I(T) reflects the changes of the kinetic energy as spin and charge correlations develop. It provides a unique way to explore experimentally the kinetic properties of strongly correlated systems. We calculated I(T) in the frame of a t-J-V model at quarter-filling for ladder systems, like NaV_2O_5, and show that the measured strong T dependence of I(T) for NaV_2O_5 can be explained by the destruction of short range antiferromagnetic correlations. Thus I(T) provides detailed information about super-exchange and magnetic energy scal…
Taking account of a collective mode relevant to charge fluctuation, the optical conductivity of spin-density-wave state has been examined for an extended Hubbard model with one-dimensional quarter-filled band. We find that, within the random phase approximation, the conductivity exhibits several peaks at the frequency corresponding to the excitation energy of the commensurate collective mode. When charge ordering appears with increasing inter-site repulsive interactions, the main peak with the lowest frequency is reduced and the effective mass of the mode is enhanced indicating the suppression…
Spin-wave excitations of quarter-filled spin-density-wave state, which coexists with charge ordering, have been studied for one-dimensional extended Hubbard model with the nearest-neighbor repulsive interaction (V) and next-nearest-neighbor one (V_2). We calculate dispersion relations for the acoustic and optical spin-wave within the random phase approximation. Our numerical calculation shows that energy spectrum of the acoustic branch is well described by a simple sine function form. In the states coexisting with charge-density-wave, the spin-wave velocity decreases with increasing V or V_2. …
We have studied spin density wave (SDW) phase transitions in dimerized quarter-filled Hubbard chains weakly coupled via interchain one-particle hopping, $t_{b0}$. It is shown that there exists a critical value of $t_{b0}$, $t_{b}^\ast$, between the incoherent metal regime ($t_{b0}<t_{b}^\ast$) and the Fermi liquid regime ($t_{b0}>t_{b}^\ast$) in the metallic phase above the SDW transition temperature. By using the 2-loop perturbative renormalization-group approach together with the random-phase-approximation, we propose a SDW phase diagram covering both of the regimes. The SDW phase transition…
A one-dimensional electron system at quarter-filling has been examined by applying the renormalization group method to a bosonized model with on-site (U) and nearest-neighbor (V) repulsive interactions. By evaluating both normal scattering and Umklapp scattering perturbatively, we obtain a phase diagram in which a metallic state with a 2k_F spin density wave (k_F is the Fermi wave number) moves into an insulating state with charge disproportionation of a 4k_F charge density wave with an increase in both U and V. The effect of the next-nearest-neighbor repulsion is also discussed.
The influence of dispersion-less quantum optical phonons on the phase diagram of a quarter-filled Hubbard chain is studied using the Density-matrix renormalization group technique. The ground state phase diagram is obtained for frequencies corresponding to the intra-molecular vibrations in organic conductors. For high vibrational modes the system is only slightly affected by the electron-phonons coupling. It remains in a Lüttinger liquid phase as long as the electronic repulsion is larger than the polaronic binding energy. For low vibrational modes the phase diagram is very rich. A noticeable …
Over the past several years, reliable Quantum Monte Carlo results for the charge density wave transition temperature $T_{cdw}$ of the half-filled two dimensional Holstein model in square and honeycomb lattices have become available for the first time. Exploiting the further development of numerical methodology, here we present results in three dimensions, which are made possible through the use of Langevin evolution of the quantum phonon degrees of freedom. In addition to determining $T_{cdw}$ from the scaling of the charge correlations, we also examine the nature of charge order at general wa…
We investigate charge ordering in the presence of electron-phonon coupling for quarter-filled ladder systems by using Exact Diagonalization. As an example we consider NaV2O5 using model parameters obtained from first-principles band-structure calculations. The relevant Holstein coupling to the lattice considerably reduces the critical value of the nearest-neighbor Coulomb repulsion at which formation of the zig-zag charge-ordered state occurs, which is then accompanied by a static lattice distortion. Energy and length of a kink-like excitation on the background of the distorted lattice are cal…
The magnetic structure of antiferromagnetically ordered phases of quasi-one-dimensional organic conductors is studied theoretically at absolute zero based on the mean field approximation to the quarter-filled band with on-site and nearest-neighbor Coulomb interaction. The differences in magnetic properties between the antiferromagnetic phase of (TMTTF)$_2$X and the spin density wave phase in (TMTSF)$_2$X are seen to be due to a varying degrees of roles played by the on-site Coulomb interaction. The nearest-neighbor Coulomb interaction introduces charge disproportionation, which has the same sp…
We study the low-energy limit of a quarter-filled one-dimensional Mott insulator. We analytically determine the local density of states in the presence of a strong impurity potential, which is modeled by a boundary. To this end we calculate the Green function using field theoretical methods. The Fourier transform of the local density of states shows signatures of a pinning of the spin-density wave at the impurity as well as several dispersing features at frequencies above the charge gap. These features can be interpreted as propagating spin and charge degrees of freedom. Their relative strengt…
An exact-diagonalization technique on small clusters is used to study the ground state of the dimerized t-J model at quarter filling. The equal-time charge and spin correlations, charge and spin gaps, and binding energy are calculated for the two-dimensional lattice with a spatial dimerization pattern corresponding to organic conductors $κ-(BEDT-TTF)_2X$. We show that competition between the effects of two types of dimerization, i.e., dimerization in the hopping integral and dimerization in the exchange interaction, leads to the insulator-superconductor transition in the ground state of the mo…
We report two surprising results regarding the nature of the spatial broken symmetries in the two-dimensional (2D), quarter-filled band with strong electron-electron interactions. First, in direct contradiction to the predictions of one-electron theory, we find a coexisting ``bond-order and charge density wave'' (BCDW) insulating ground state in the 2D rectangular lattice for all anisotropies, including the isotropic limit. Second, we find that the BCDW further coexists with a spin-density wave (SDW) in the range of large anisotropy. Further, in contrast to the interacting half-filled band, in…
We present a detailed numerical study of the Hubbard-Holstein model in one dimension at half filling, including full finite-frequency quantum phonons. At half filling, the effects of the electron-phonon and electron-electron interactions compete, with the Holstein phonon coupling acting as an effective negative Hubbard onsite interaction U that promotes on-site electron pairs and a Peierls charge-density wave state. Most previous work on this model has assumed that only Peierls or U>0 Mott insulator phases are possible at half filling. However, there has been speculation that a third metallic …
The effect of geometrical frustration in a two-dimensional 1/4-filled strongly correlated electron system is studied theoretically, motivated by layered organic molecular crystals. An extended Hubbard model on the square lattice is considered, with competing nearest neighbor Coulomb interaction, V, and that of next-nearest neighbor along one of the diagonals, V', which favor different charge ordered states. Based on exact diagonalization calculations, we find a metallic phase stabilized over a broad window at V' ~ V even for large Coulomb repulsion strengths as a result of frustrating the char…
The two-orbital Hubbard model on a square lattice at quarter filling (electron number per site $n=1$) is investigated by the variational Monte Carlo method. For the variational wave function, we include short-range doublon-holon binding factors. We find that the energy of this wave function is lower than that of the density-density Jastrow wave function partially including long-range correlations used in a previous study. We introduce frustration to the model by the next-nearest-neighbor hopping $t'$ in addition to the nearest-neighbor hopping $t$. For $t'=0$, a ferromagnetic state with stagge…
Photoinduced melting of charge order is calculated by using the exact many-electron wave function coupled with classically treated phonons in the one-dimensional quarter-filled Hubbard model with Peierls and Holstein types of electron-phonon couplings. The model parameters are taken from recent experiments on (EDO-TTF)_2PF_6 (EDO-TTF=ethylenedioxy-tetrathiafulvalene) with (0110) charge order, where transfer integrals are modulated by molecular displacements (bond-coupled phonons) and site energies by molecular deformations (charge-coupled phonons). The charge-transfer photoexcitation from (011…
We investigate the ground-state phase diagram of the quarter-filled Hubbard ladder with nearest-neighbor Coulomb repulsion V using the Density Matrix Renormalization Group technique. The ground-state is homogeneous at small V, a ``checkerboard'' charge--ordered insulator at large V and not too small on-site Coulomb repulsion U, and is phase-separated for moderate or large V and small U. The zero-temperature transition between the homogeneous and the charge-ordered phase is found to be second order. In both the homogeneous and the charge-ordered phases the existence of a spin gap mainly depends…
A theory of superexchange in the mixed valent layer compound NaV2O5 is presented which provides a consistent description of exchange both in the disordered and charge ordered state. Starting from results of band structure calculations for NaV2O5 first an underlying electronic model for a ladder unit in the Trellis lattice is formulated. By using the molecular orbital representation for intra-rung electronic states a second-order perturbation procedure is developed and an effective spin-chain model for a ladder is derived. Variation of the resulting superexchange integral J is examined numerica…
