Hubbard model on the honeycomb lattice: From static and dynamical mean-field theories to lattice quantum Monte Carlo simulations

We study the one-band Hubbard model on the honeycomb lattice using a combination of quantum Monte Carlo (QMC) simulations and static as well as dynamical mean-field theory (DMFT). This model is known to show a quantum phase transition between a Dirac semimetal and the antiferromagnetic insulator. The aim of this paper is to provide a detailed comparison between these approaches by computing static properties, notably ground-state energy, single-particle gap, double occupancy, and staggered magnetization, as well as dynamical quantities such as the single-particle spectral function. At the static mean-field level, local moments cannot be generated without breaking the SU(2) spin symmetry. The DMFT approximation accounts for temporal fluctuations and thus captures both the evolution of the double occupancy and the resulting local moment formation in the paramagnetic phase. As a consequence, the DMFT approximation is found to be very accurate in the Dirac semimetallic phase where local moment formation is present and the spin correlation length small. However, in the vicinity of the fermion quantum critical point, the spin correlation length diverges and the spontaneous SU(2) symmetry breaking leads to low-lying Goldstone modes in the magnetically ordered phase. The impact of these spin fluctuations on the single-particle spectral function—waterfall features and narrow spin-polaron bands—is only visible in the lattice QMC approach.

Figure 1

Sketch of the honeycomb lattice showing the two sites $A$ and $B$ in the primitive cell and our choice of primitive vectors ${\mathit{a}}_1,{\mathit{a}}_2$.

Figure 2

Ground-state energy per site $e_0$ (a), single-particle gap ${\mathrm{\Delta }}_{\mathrm{sp}}$ (b), double occupancy $d$ (c), and staggered magnetization $m_{\mathrm{s}}$ (d) of an infinite honeycomb lattice.

Figure 3

Mean-field result for the single-particle dispersion (left) and local spectral function $A\left(\omega \right)$ for $U/t=0$, 2 (a), 2.5 (b), and 4 (c).

Figure 4

DMFT result for the spectral function $A(\mathit{k},\omega )$ (left) and local spectral function $A\left(\omega \right)$ for $U/t=2$, 4, 4.4, and 6 (top to bottom).

Figure 5

QMC result for the spectral function $A(\mathit{k},\omega )$ on a honeycomb lattice of $18\times 18$ primitive cells.