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arXiv:2307.07613 · Physical review. B./Physical review. B

Phases and exotic phase transitions of a two-dimensional Su-Schrieffer-Heeger model

Anika Götz, Martin Hohenadler, Fakher F. Assaad

Published May 16, 2024• 14 citations
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Abstract

The authors study here a Su-Schrieffer-Heeger model on a square lattice by auxiliary-field quantum Monte Carlo. A novel approach allows analytical integration over the phonons, considerably reducing autocorrelation times and allowing investigation of new regions of the phase diagram. By varying the strength of the direct hopping at the O(4) symmetric point, they discover novel phases in this textbook model. In particular, for small values of the direct hopping, they observe emergent orthogonal Dirac fermions, with an exotic quantum phase transition akin to deconfined quantum criticality.

DOI
10.1103/physrevb.109.195154

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The authors study here a Su-Schrieffer-Heeger model on a square lattice by auxiliary-field quantum Monte Carlo. A novel approach allows analytical integration over the phonons, considerably reducing autocorrelation times and allowing investigation of new regions of the phase diagram. By varying the strength of the direct hopping at the O(4) symmetric point, they discover novel phases in this textbook model. In particular, for small values of the direct hopping, they observe emergent orthogonal Dirac fermions, with an exotic quantum phase transition akin to deconfined quantum criticality.
We use Langevin sampling methods within the auxiliary-field quantum Monte Carlo algorithm to investigate the phases of the Su-Schrieffer-Heeger model on the square lattice at the O(4) symmetric point. Based on an explicit determination of the density of zeros of the fermion determinant, we argue that this method is efficient in the adiabatic limit. By analyzing dynamical and static quantities of the model, we demonstrate that a (π,π)(\pi,\pi)(π,π) valence bond solid gives way to an antiferromagnetic phase with increasing phonon frequency.
In this thesis we consider the hybrid quantum Monte Carlo method for simulations of the Hubbard and Su-Schrieffer-Heeger model. In the first instance, we discuss the hybrid quantum Monte Carlo method for the Hubbard model on a square lattice. We point out potential ergodicity issues and provide a way to circumvent them by a complexification of the method. Furthermore, we compare the efficiency of the hybrid quantum Monte Carlo method with a well established determinantal quantum Monte Carlo method for simulations of the half-filled Hubbard model on square lattices. One reason why the hybrid quantum Monte Carlo method loses the comparison is that we do not observe the desired sub-quadratic scaling of the numerical effort. Afterwards we present a formulation of the hybrid quantum Monte Carlo method for the Su-Schrieffer-Heeger model in two dimensions. Electron-phonon models like this are in general very hard to simulate using other Monte Carlo methods in more than one dimensions. It turns out that the hybrid quantum Monte Carlo method is much better suited for this model . We achieve favorable scaling properties and provide a proof of concept. Subsequently, we use the hybrid quantum Monte Carlo method to investigate the Su-Schrieffer-Heeger model in detail at half-filling in two dimensions. We present numerical data for staggered valence bond order at small phonon frequencies and an antiferromagnetic order at high frequencies. Due to an O(4) symmetry the antiferromagnetic order is connected to a superconducting charge density wave. Considering the Su-Schrieffer-Heeger model without tight-binding hopping reveals an additional unconstrained Z_2 gauge theory. In this case, we find indications for π-fluxes and a possible Z_2 Dirac deconfined phase as well as for a columnar valence bond ordered state at low phonon energies. In our investigations of the several phase transitions we discuss the different possibilities for the underlying mechanisms and reveal first insights into a rich phase diagram.
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.
We investigate the ground state phase diagram of an extended Hubbard model with a $\ensuremath{\pi}$-flux hopping term at half filling on a square lattice, with unbiased large-scale auxiliary-field quantum Monte Carlo simulations. As a function of interaction strength, there emerges an intermediate phase which realizes two interaction-driven quantum critical points, with the first between the Dirac semimetal and an insulating phase of weak valence bond solid (VBS) order, and the second separating the VBS order and an antiferromagnetic insulating phase. These intriguing quantum critical points are respectively bestowed with Gross-Neveu and deconfined quantum criticalities, and the critical exponents ${\ensuremath{\eta}}_{\text{VBS}}=0.6(1)$ and ${\ensuremath{\eta}}_{\text{AFM}}=0.58(3)$ at a deconfined quantum critical point satisfy the conformal field theory bootstrap bound. We also investigate the dynamical properties of the spin excitation and find the spin gap open near the first transition and closed at the second. The relevance of our findings in realizing deconfined quantum criticality in fermion systems and the implication to lattice models with further extended interactions such as those in quantum moir\'e systems, are discussed.
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.