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arXiv:0812.0234 · Physical Review B

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

Manoranjan Kumar, S. Ramasesha, Z. G. Soos

Published Jan 5, 2009• 41 citations
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Abstract

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 $U<{U}^{\ensuremath{\ast}}$, the critical point, and nearest-neighbor interaction ${V}_{c}\ensuremath{\approx}U/2$ 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 ${U}^{\ensuremath{\ast}}$ 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 ${U}^{\ensuremath{\ast}}$ based on a metallic point at ${V}_{c}(U)$ for $U<{U}^{\ensuremath{\ast}}$. 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.

DOI
10.1103/physrevb.79.035102

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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 Em{E}_{m}Em​ for on-site repulsion U<U\ensuremath∗U<{U}^{\ensuremath{\ast}}U<U\ensuremath∗, the critical point, and nearest-neighbor interaction Vc\ensuremath≈U/2{V}_{c}\ensuremath{\approx}U/2Vc​\ensuremath≈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\ensuremath∗{U}^{\ensuremath{\ast}}U\ensuremath∗ and wider BOW phase. Density-matrix renormalization group is used to obtain Em{E}_{m}Em​ directly as the singlet-triplet gap, with finite Em{E}_{m}Em​ marking the BOW boundary Vs(U){V}_{s}(U)Vs​(U). The BOW/CDW boundary Vc(U){V}_{c}(U)Vc​(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\ensuremath∗{U}^{\ensuremath{\ast}}U\ensuremath∗ based on a metallic point at Vc(U){V}_{c}(U)Vc​(U) for U<U\ensuremath∗U<{U}^{\ensuremath{\ast}}U<U\ensuremath∗. 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.
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).
We use a stochastic series-expansion quantum Monte Carlo method to study the phase diagram of the one-dimensional extended Hubbard model at half-filling for small to intermediate values of the on-site U and nearest-neighbor V repulsions. We confirm the existence of a novel, long-range-ordered bond-order-wave (BOW) phase recently predicted by Nakamura [J. Phys. Soc. Jpn. 68, 3123 (1999)] in a small region of the parameter space between the familiar charge-density-wave (CDW) state for $V\ensuremath{\gtrsim}U/2$ and the state with dominant spin-density-wave (SDW) fluctuations for $V\ensuremath{\lesssim}U/2.$ We discuss the nature of the transitions among these states and evaluate some of the critical exponents. Further, we determine accurately the position of the multicritical point, ${(U}_{m}{,V}_{m})=(4.7\ifmmode\pm\else\textpm\fi{}0.1,2.51\ifmmode\pm\else\textpm\fi{}0.04)$ (in energy units where the hopping integral is normalized to unity), above which the two continuous SDW-BOW-CDW transitions are replaced by one discontinuous (first-order) direct SDW-CDW transition. We also discuss the evolution of the CDW and BOW states upon hole doping. We find that in both cases the ground state is a Luther-Emery liquid, i.e., the spin gap remains but the charge gap existing at half-filling is immediately closed upon doping. The charge and bond-order correlations decay with distance r as ${r}^{\ensuremath{-}{K}_{\ensuremath{\rho}}},$ where ${K}_{\ensuremath{\rho}}$ is approximately 0.50.50.5 for the parameters we have considered. We also discuss advantages of using parallel tempering (or exchange Monte Carlo)---an extended ensemble method that we here combine with quantum Monte Carlo---in studies of quantum phase transitions.
In Phys. Rev. Lett. 89, 236401 (2002), Jeckelmann argued that the recently discovered bond-order-wave (BOW) phase of the 1D extended Hubbard model does not have a finite extent in the (U,V) plane, but exists only on a segment of a first-order SDW-CDW phase boundary. We here present quantum Monte Carlo result of higher precision and for larger system sizes than previously and reconfirm that the BOW phase does exist a finite distance away from the phase boundary, which hence is a BOW-CDW transition curve.
The competition of interactions implies the compensation of standard mechanisms, which leads to the emergence of exotic phases between conventional phases. The extended Hubbard model (EHM) is a fundamental example for the competition of the local Hubbard interaction and the nearest-neighbor density-density interaction, which at half-filling and in one dimension leads to a bond-order wave (BOW) between a charge-density wave (CDW) and a quasi-long-range order Mott insulator. We study the full momentum-resolved excitation spectrum of the one-dimensional EHM in the CDW phase, and we clarify the relation between different elementary energy gaps. We show that the CDW-to-BOW transition is driven by the softening of a singlet exciton at momentum $\ensuremath{\pi}$. The BOW is realized as the condensate of this singlet exciton.
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.
We reexamine the ground-state phase diagram of the one-dimensional half-filled Hubbard model with on-site and nearest-neighbor repulsive interactions. We calculate second-order corrections to coupling constants in the weak-coupling renormalization-group approach ( g-ology) to show that the bond-charge-density-wave (BCDW) phase exists for weak couplings in between the charge-density-wave (CDW) and spin-density-wave (SDW) phases. We find that the umklapp scattering of parallel-spin electrons destabilizes the BCDW state and gives rise to a bicritical point where the CDW-BCDW and SDW-BCDW continuous-transition lines merge into the CDW-SDW first-order transition line.