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arXiv:2403.15386 · Physical review. B./Physical review. B

Magnetic, charge, and bond order in the two-dimensional Su-Schrieffer-Heeger-Holstein model

Max Casebolt, Chunhan Feng, Richard T. Scalettar, Steven Johnston, G. G. Batrouni

Published Jul 8, 2024• 5 citations
arXivHTMLPDF

Abstract

Most nonperturbative numerical studies of electron-phonon interactions focus on model Hamiltonians where the electrons interact with a phonon branch via a single type of microscopic mechanism. Two commonly explored couplings in this context are the Holstein and Su-Schrieffer-Heeger (SSH) interactions, which describe phonons modulating the on-site energy and intersite electron hopping, respectively. Many materials, however, have multiple phonon branches that can each interact with electronic degrees of freedom in different ways. We present here a determinant quantum Monte Carlo study of the half-filled two-dimensional (bond) SSH-Holstein Hamiltonian, where electrons couple to different phonon branches via either the Holstein or SSH mechanism. We map the model's phase diagram and determine the nature of the transitions between charge-density wave, bond-order wave, and antiferromagnetic order.

DOI
10.1103/physrevb.110.045112

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Most nonperturbative numerical studies of electron-phonon interactions focus on model Hamiltonians where the electrons interact with a phonon branch via a single type of microscopic mechanism. Two commonly explored couplings in this context are the Holstein and Su-Schrieffer-Heeger (SSH) interactions, which describe phonons modulating the on-site energy and intersite electron hopping, respectively. Many materials, however, have multiple phonon branches that can each interact with electronic degrees of freedom in different ways. We present here a determinant quantum Monte Carlo study of the half-filled two-dimensional (bond) SSH-Holstein Hamiltonian, where electrons couple to different phonon branches via either the Holstein or SSH mechanism. We map the model's phase diagram and determine the nature of the transitions between charge-density wave, bond-order wave, and antiferromagnetic order.
Over the past several years, a new generation of quantum simulations has greatly expanded our understanding of charge density wave phase transitions in Hamiltonians with coupling between local phonon modes and the on-site charge density. A quite different, and interesting, case is one in which the phonons live on the bonds, and hence modulate the electron hopping. This situation, described by the Su-Schrieffer-Heeger (SSH) Hamiltonian, has so far only been studied with quantum Monte Carlo in one dimension. Here we present results for the 2D SSH model, show that a bond ordered wave (BOW) insulator is present in the ground state at half filling, and argue that a critical value of the electron-phonon coupling is required for its onset, in contradistinction with the 1D case where BOW exists for any nonzero coupling. We determine the precise nature of the bond ordering pattern, which has hitherto been controversial, and the critical transition temperature, which is associated with a spontaneous breaking of Z_{4} symmetry.
The Su-Schrieffer-Heeger (SSH) model, with bond phonons modulating electron tunneling, is a paradigmatic electron-phonon model that hosts an antiferromagnetic order to bond order transition at half-filling. In the presence of a repulsive Hubbard interaction, the antiferromagnetic phase is enhanced, but the phase transition remains first order. Here, we explore the physics of the SSH model with an attractive Hubbard interaction, which hosts an interesting interplay among charge order, sss-wave pairing, and bond order. Using the numerically exact determinant quantum Monte Carlo method, we show that both charge order, present at weak electron-phonon coupling, and bond order, at large coupling, give way to sss-wave pairing when the system is doped. Furthermore, we demonstrate that the SSH electron-phonon interaction competes with the attractive Hubbard interaction and reduces the sss-wave pairing correlation.
The Hubbard and Su-Schrieffer-Heeger (SSH) Hamiltonians are iconic models for understanding the qualitative effects of electron-electron and electron-phonon interactions, respectively. In the two-dimensional square lattice Hubbard model at half filling, the on-site Coulomb repulsion UUU between up and down electrons induces antiferromagnetic (AFM) order and a Mott insulating phase. On the other hand, for the SSH model, there is an AFM phase when the electron-phonon coupling $\ensuremath{\lambda}$ is less than a critical value ${\ensuremath{\lambda}}_{c}$ and a bond order wave when $\ensuremath{\lambda}>{\ensuremath{\lambda}}_{c}$. In this Letter, we perform numerical studies on the square lattice optical Su-Schrieffer-Heeger-Hubbard Hamiltonian, which combines both interactions. We use the determinant quantum Monte Carlo method which does not suffer from the fermionic sign problem at half filling. We map out the phase diagram and find that it exhibits a direct first-order transition between an antiferromagnetic phase and a bond-ordered wave as $\ensuremath{\lambda}$ increases. The AFM phase is characterized by two different regions. At smaller $\ensuremath{\lambda}$ the behavior is similar to that of the pure Hubbard model; the other region, while maintaining long-range AFM order, exhibits larger kinetic energies and double occupancy, i.e., larger quantum fluctuations, similar to the AFM phase found in the pure SSH model.
Electron-phonon (eee-ph) interactions arise in many strongly correlated quantum materials from the modulation of the nearest-neighbor hopping integrals, as in the celebrated Su-Schrieffer-Heeger (SSH) model. Nevertheless, relatively few non-perturbative studies of correlated SSH models have been conducted in dimensions greater than one, and those that have been done have primarily focused on bond models, where generalized displacements independently modulate each hopping integral. We conducted a sign-problem free determinant quantum Monte Carlo study of the optical SSH-Hubbard model on a two-dimensional square lattice, where site-centered phonon modes simultaneously modulate pairs of nearest-neighbor hopping integrals. We report the model's low-temperature phase diagram in the challenging adiabatic regime (Ω/EF∼1/8Ω/E_\mathrm{F} \sim 1/8Ω/EF​∼1/8). It exhibits insulating antiferromagnetic Mott and bond-order-wave (BOW) phases with a narrow region of coexistence between them. We also find that a critical eee-ph coupling is required to stabilize the BOW phase in the small UUU limit. Lastly, in stark contrast to recent findings for the model's bond variant, we find no evidence for a long-range antiferromagnetism in the pure (U/t=0)(U/t=0)(U/t=0) optical SSH model.
Studies of Hamiltonians modeling electron-electron (e-e) and electron-phonon (e-ph) coupling have been fundamental in capturing the novel ordering seen in many quasi-one-dimensional condensed matter systems. Extending such studies to quasi-two-dimensional (2D) systems is of great current interest, as e-ph couplings are predicted to play a major role in the stabilization or enhancement of novel phases in 2D material systems. In this work, we study model systems that describe the interplay between the Hubbard coupling and the phonon modes in the Holstein and Su-Schrieffer-Heeger (SSH) Hamiltonians using the functional renormalization group. For both types of e-ph couplings, we find the predicted charge density wave phases in competition with antiferromagnetic ordering. As the system is doped, the transition shifts, with both orders showing incommensurate peaks. We compare the evolution of the quasiparticle weight for the Holstein model with that of the SSH model as the systems transition from antiferromagnetic to charge-ordered ground states. Finally, we calculate the self-energy of the phonon and capture the impact of charge ordering on the phonon modes.
Electron-phonon coupling is typically not associated with magnetic order but with either charge density waves (patterns of high and low electron density) or valence-bond solids (patterns of strong and weak electronic bonds). Using quantum Monte Carlo simulations, the authors demonstrate that, within the paradigmatic two-dimensional Su-Schrieffer-Heeger model, the electron-phonon interaction favors antiferromagnetic order in large regions of the phase diagram. A valence-bond solid is observed in the adiabatic regime, while the two phases are connected by an apparently direct phase transition.