Half-filled Extended Hubbard Model Research Articles

Half-filled extended Hubbard model on a square lattice: Phase boundaries from determinant quantum Monte Carlo simulations

Half-filled extended Hubbard model on a square lattice: Phase boundaries from determinant quantum Monte Carlo simulations

Phase coexistence in a half-filled extended Hubbard model

We analyze the coexisting ordered phases that arise in the half-filled [Formula: see text]-t-U-V extended Hubbard Model on the square lattice when tackled within the Kotliar and Ruckenstein slave boson representation in the thermodynamical limit. Particular emphasis is put on the dependence of the quasi-particle dispersions, the gaps, the spin-resolved renormalization factors, and the distribution of double occupancy on the microscopical parameters of the model. Our calculations are performed in a parameter range that is most suitable for resistive switching. In particular, the main contributions to the gaps are shown to either arise from [Formula: see text] in the weak coupling regime, or from U and V when they are the largest scales. The gaps are thus from joint spin and charge origin, and so are the order parameters.

Spin and charge modulations of a half-filled extended Hubbard model

We introduce and analyze an extended Hubbard model, in which intersite Coulomb interaction as well as a staggered local potential (SLP) are considered, on the square lattice at half band filling, in the thermodynamic limit. Using both Hartree-Fock approximation and Kotliar and Ruckenstein slave boson formalism, we show that the model harbors charge order (CO) as well as joint spin and charge modulations (SCO) at finite values of the SLP, while the spin density wave (SDW) is stabilized for vanishing SLP, only. We determine their phase boundaries and the variations of the order parameters in dependence on the SLP, as well as on the on-site and nearest-neighbor interactions. Domains of coexistence of CO and SCO phases, suitable for resistive switching experiments, are unraveled. We show that the novel SCO systematically turns into the more conventional SDW phase when the zero-SLP limit is taken. We also discuss the nature of the different phase transitions, both at zero and finite temperature. In the former case, no continuous CO to SDW (or SCO) phase transition occurs. In contrast, a paramagnetic phase (PM), which is accompanied with continuous phase transitions towards both spin or charge ordered phases, sets in at finite temperature. A good quantitative agreement with numerical simulations is demonstrated, and a comparison between the two used approaches is performed.

Formation of spin and charge ordering in the extended Hubbard model during a finite-time quantum quench

We investigate the formation of charge and spin ordering by starting from a non-interacting state and studying how it evolves in time under a Hamiltonian with finite electronic interactions. We consider the one-dimensional, half-filled extended Hubbard model, which we solve within time-dependent density matrix renormalization group. By employing linear finite-time quenches in the onsite and nearest-neighbor interactions, we find the existence of impulse, intermediate, and adiabatic regimes of time evolution. For the quenches we analyze, we observe that the adiabatic regime is reached with distinct ramping time scales depending on whether the charge density wave (CDW) or the spin density wave (SDW) is formed. The former needs to be slower than the latter to prevent entangled excited states from being accessed during the quench. More interestingly, in the intermediate regime, we observe an enhancement of the entanglement entropy with respect to its initial value, which precedes the formation of the CDW ordering; a similar enhancement is not seen in the quench towards SDW. Our findings also show that the breaking of the system integrability, by turning on the nearest-neighbor interactions, does not give rise to significant changes in the non-equilibrium behavior within the adiabatic approximation.

Theoretical investigation of four-body interaction in the one-dimensional extended Hubbard model

In the weak-coupling regime, we analytically investigate phase diagram of a one-dimensional half-filled extended Hubbard model with nearest neighboring four-electron interaction (Q), in addition to the usual two-electron couplings (U,V>0). The additional four-electron coupling splits independent Gaussian and spin-gap transitions and also leads to the charge-gap transition. For the positive Q, the ground state exhibits three insulating phases, charge-density-wave (CDW), spin-density-wave (SDW) and bond-spin-density-wave (BSDW). For the negative Q, the phase diagram consists of five phases, which, besides the SDW and CDW phases, contain bond-charge-density-wave (BCDW), Luttinger liquid (LL) and Luther–Emery (LE) phases.

Collapse of the vacuum in hexagonal graphene quantum dots: A comparative study between tight-binding and mean-field Hubbard models

In this paper, we perform a systematic study on the electronic, magnetic, and transport properties of the hexagonal graphene quantum dots (GQDs) with armchair edges in the presence of a charged impurity using two different configurations: (1) a central Coulomb potential and (2) a positively charged carbon vacancy. The tight binding (TB) and the half-filled extended Hubbard models are numerically solved and compared with each other in order to reveal the effect of electron interactions and system sizes. Numerical results point out that off-site Coulomb repulsion leads to an increase in the critical coupling constant to $\beta_{\text{c}}$ = 0.6 for a central Coulomb potential. This critical value of the $\beta$ is found to be independent of GQD size, reflecting its universality even in the presence of electron-electron interactions. In addition, a sudden downshift in the transmission peaks shows a clear signature of the transition from subcritical $\beta$ $<$ $\beta_{\text{c}}$ to supercritical $\beta$ $>$ $\beta_{\text{c}}$ regime. On the other hand, for a positively charged vacancy, the collapse of the lowest bound state occurs at $\beta_{\text{c}}$ = 0.7 for the interacting case. Interestingly, the local magnetic moment, induced by a bare carbon vacancy, is totally quenched when the vacancy is subcritically charged, whereas the valley splittings in electron and hole channels continue to exist in both regimes.

Quantum Phase Transition and Local Entanglement in Extended Hubbard Model on Anisotropic Triangular Lattices**Supported by National Natural Science Foundation of China under Grant Nos.11274255, 11475027 and 11305132, Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No. 20136203110001, and Technology of Northwest Normal University, China under Grants No. NWNU-LKQN-11-26

Using a mean-field theory based upon Hartree—Fock approximation, we theoretically investigate the competition between the metallic conductivity, spin order and charge order phases in a two-dimensional half-filled extended Hubbard model on anisotropic triangular lattice. Bond order, double occupancy, spin and charge structure factor are calculated, and the phase diagram of the extended Hubbard model is presented. It is found that the interplay of strong interaction and geometric frustration leads to exotic phases, the charge fluctuation is enhanced and three kinds of charge orders appear with the introduction of the nearest-neighbor interaction. Moreover, for different frustrations, it is also found that the antiferromagnetic insulating phase and nonmagnetic insulating phase are rapidly suppressed, and eventually disappeared as the ratio between the nearest-neighbor interaction and on-site interaction increases. This indicates that spin order is also sensitive to the nearest-neighbor interaction. Finally, the single-site entanglement is calculated and it is found that a clear discontinuous of the single-site entanglement appears at the critical points of the phase transition.

Phase Separation Induced by Symmetric Monocycle Optical Pulse in Extended Hubbard Models

Many-electron dynamics induced by a symmetric monocycle electric-field pulse of large amplitude is theoretically investigated in one- and two-dimensional half-filled extended Hubbard models on regular lattices (i.e., without dimerization) using the exact diagonalization method for small systems and the Hartree-Fock approximation for large systems. The formation of a negative-temperature state and the change from repulsive interactions to effective attractive interactions are shown to be realized for a wide region of the field amplitude and the excitation energy. For a nonnegligible intersite repulsive interaction, the numerical results are consistent with the fact that the phase separation between charge-rich and charge-poor regions is caused by the corresponding effective attraction.

Criticality at the Haldane-insulator charge-density-wave quantum phase transition

Exploiting the entanglement concept within a matrix-product-state based infinite density-matrix renormalization group approach, we show that the spin-density-wave and bond-order-wave ground states of the one-dimensional half-filled extended Hubbard model give way to a symmetry-protected topological Haldane state in case an additional alternating ferromagnetic spin interaction is added. In the Haldane insulator the lowest entanglement level features a characteristic twofold degeneracy. Increasing the ratio between nearest-neighbor and local Coulomb interaction $V/U$, the enhancement of the entanglement entropy, the variation of the charge, spin and neutral gaps, and the dynamical spin/density response signal a quantum phase transition to a charge-ordered state. Below a critical point, which belongs to the universality class of the tricritical Ising model with central charge 7/10, the model is critical with $c=1/2$ along the transition line. Above this point, the transition between the Haldane insulator and charge-density-wave phases becomes first order.

Continuous Mott transition between a metal and a quantum spin liquid

More than half a century after first being proposed by Sir Nevill Mott, the deceptively simple question of whether the interaction-driven electronic metal-insulator transition may be continuous remains enigmatic. Recent experiments on two-dimensional materials suggest that when the insulator is a quantum spin liquid, lack of magnetic long-range order on the insulating side may cause the transition to be continuous, or only very weakly first order. Motivated by this, we study a half-filled extended Hubbard model on a triangular lattice strip geometry. We argue, through use of large-scale numerical simulations and analytical bosonization, that this model harbors a continuous (Kosterlitz-Thouless-like) quantum phase transition between a metal and a gapless spin liquid characterized by a spinon Fermi surface, i.e., a "spinon metal." These results may provide a rare insight into the development of Mott criticality in strongly interacting two-dimensional materials and represent one of the first numerical demonstrations of a Mott insulating quantum spin liquid phase in a genuinely electronic microscopic model.

Double-pulse deexcitations in a one-dimensional strongly correlated system

We investigate the ultrafast optical response of the one-dimensional half-filled extended Hubbard model exposed to two successive laser pulses. By using the time-dependent Lanczos method, we find that following the first pulse, the excitation and deexcitation process between the ground state and excitonic states can be precisely controlled by the relative temporal displacement of the pulses. The underlying physics can be understood in terms of a modified Rabi model. Our simulations clearly demonstrate the controllability of ultrafast transition between excited and deexcited phases in strongly correlated electron systems.

Screening and nonlocal correlations in the extended Hubbard model from self-consistent combinedGWand dynamical mean field theory

We describe a recent implementation of the combined $GW$ and dynamical mean field method ($GW$+DMFT) for the two-dimensional Hubbard model with onsite and nearest-neighbor repulsion. We clarify the relation of the $GW$+DMFT scheme to alternative approaches in the literature, and discuss the corresponding approximations to the free-energy functional of the model. Furthermore, we describe a numerically exact technique for the solution of the $GW$+DMFT equations, namely, the hybridization expansion continuous-time algorithm for impurity models with retarded interactions. We compute the low-temperature phase diagram of the half-filled extended Hubbard model, addressing the metal-insulator transition at small intersite interactions and the transition to a charge-ordered state for stronger intersite repulsions. $GW$+DMFT introduces a nontrivial momentum dependence into the many-body self-energy and polarization. We find that the charge fluctuations included in the present approach have a larger impact on the latter than on the former. Finally, within the $GW$+DMFT framework, as in extended DMFT, the intersite repulsion translates into a frequency dependence of the local effective interaction. We analyze this dependence and show how it affects the local spectral function.

SPIN GAPLESS BOND-ORDERED PHASE IN THE EXTENDED HUBBARD CHAIN WITH SPIN-DEPENDENT REPULSION

Using the field theoretical bosonization and renormalization group techniques, we analytically study quantum phase diagram of a one-dimensional half-filled extended Hubbard model with on-site (U) and spin-dependent nearest-neighbor interactions (V⊥, V‖) in the weak coupling regime. In the case of easy-plane anisotropy (V⊥ &gt; V‖) and at V‖ &lt; U/2, the existence of bond-ordered spin-density-wave phase, corresponding to spin gapless transverse magnetization located on bonds (BSDW±) is shown.

Bond-located phases driven by exchange interaction in the one-dimensional t-U-V-J model

The one-dimensional half-filled extended Hubbard model with on-site repulsion (U) and nearest-neighbor interactions including Coulomb repulsion (V) and exchange (J) is studied in the weak-coupling regime. We present a theoretical argument for the occurrence of bond-located phases. The bond–charge–density–wave (BCDW) is realized for J>0 and bond–spin–density–wave (BSDW) occurs for J<0.

The metal–insulator transition in the half-filled extended Hubbard model on a triangularlattice

In this paper, we have investigated the metal–insulator transition (MIT) in atwo-dimensional half-filled extended Hubbard model on an isotropic triangularlattice with a real space block renormalization group technique. It has beenfound that the MIT can be driven nontrivially by either the on-site interactionU or thenearest-neighbor one V, but with different critical exponents. Depending upon the values ofV, the system could have one, two or three MIT critical points. Moreover, for the metallicregime, we have also studied the competition effect from the spin density wave and chargedensity wave phases by using a mean-field theory based upon Hartree–Fock approximations.Finally, the single-site entanglement is also calculated and its first derivative with respect toU shows a jump along the critical line of the MIT.

Quantum information analysis of the phase diagram of the half-filled extended Hubbard model

We examine the phase diagram of the half-filled one-dimensional extended Hubbard model using quantum information entropies within the density-matrix renormalization group. It is well known that there is a charge-density-wave phase at large nearest-neighbor and a small on-site Coulomb repulsion and a spin-density wave at small nearest-neighbor and large on-site Coulomb repulsion. At intermediate Coulomb interaction strength, we find an additional narrow region of a bond-order phase between these two phases. The phase transition line for the transition out of the charge-density-wave phase changes from first order at strong coupling to second order in a parameter regime where all three phases are present. We present evidence that the additional phase-transition line between the spin-density-wave and bond-order phases is infinite order. While these results are in agreement with recent numerical work, our study provides an independent unbiased means of determining the phase boundaries by using quantum information analysis, yields values for the location of some of the phase boundaries that differ from those previously found, and provides insight into the limitations of numerical methods in determining phase boundaries, especially those of infinite-order transitions.

Realization of the bond order wave (BOW) phase of extended Hubbard models in Rb–TCNQ(II)

Rb–TCNQ(II) is shown to be a realization of the BOW phase of half-filled extended Hubbard models. The BOW phase has a regular array of sites with inversion (C i) symmetry, a finite magnetic gap E m and broken electronic C i symmetry. The phase is conditionally stable against dimerization for linear electron–phonon (e–ph) coupling. At 100 K, Rb–TCNQ(II) crystals have regular TCNQ − stacks at C i centers, negligible spin susceptibility that indicates finite E m, and infrared (ir) spectra that indicate broken C i symmetry. The 100 and 295 K crystal structures rule out a dimerization transition around 220 K that had previously been inferred from magnetic and ir data.

Tuning the bond-order wave phase in the half-filled extended Hubbard model

Theoretical and computational studies of the quantum phase diagram of the one-dimensional half-filled extended Hubbard model (EHM) indicate a narrow bond-order wave (BOW) phase with finite magnetic gap E-m for on-site repulsion U < U-*, the critical point, and nearest-neighbor interaction V-c approximate to U/2 near the boundary of the charge-density wave (CDW) phase. Potentials with more extended interactions that retain the EHM symmetry are shown to have a less cooperative CDW transition with higher U-* and wider BOW phase. Density-matrix renormalization group is used to obtain E-m directly as the singlet-triplet gap, with finite E-m marking the BOW boundary V-s(U). The BOW/CDW boundary V-c(U) is obtained from exact finite-size calculations that are consistent with previous EHM determinations. The kinetic energy or bond order provides a convenient new estimate of U-* based on a metallic point at V-c(U) for U < U-*. Tuning the BOW phase of half-filled Hubbard models with different intersite potentials indicates a ground state with large charge fluctuations and magnetic frustration. The possibility of physical realizations of a BOW phase is raised for Coulomb interactions.

Phase Diagram of the One-Dimensional Half-Filled Extended Hubbard Model

We determine the ground-state phase diagram of the one-dimensional half-filled Hubbard model with on-site (nearest-neighbor) repulsive interaction U (V) and nearest-neighbor hopping t using the density-matrix renormalization group technique. Based on the results of the excitation gaps, Luttinger-liquid exponents, and bond-order-wave (BOW) order parameter, we confirm that the BOW phase appears in a substantial region between the charge-density-wave (CDW) and spin-density-wave phases. Each phase boundary is determined by multiple means and it allows us to make a cross-check on the validity of our estimations. We also find that the BOW-CDW transition changes from continuous to first order at the tricritical point (U(t),V(t)) approximately (5.89 t,3.10 t) and the BOW phase shrinks to zero at the critical end point (U(c),V(c)) approximately (9.25 t,4.76 t).

Electron Orderings of Half-Filled Extended Hubbard Models with Spin- and Charge-Exchange Interaction

The electron orderings of the half-filled extended Hubbard models (i) with anisotropic spin-exchange interactions (the t−U−J‖−J⊥ model) and (ii) with charge-exchange interaction (the t−U−I model) are discussed. In particular, we present new results concerning the phase diagrams of the model (i) in the case of uniaxial spin exchange (J‖ 6= 0) for d-dimensional hypercubic lattices (1 ≤ d ≤ ∞) and conclude about the basic effects of the particular spinand charge-exchange interaction terms (J‖, J⊥, and I) in both models.