The Hubbard model on the honeycomb lattice is a well known model for graphene. Equally well known is the Peierls type of instability of the lattice bond lengths. In the context of these two approximations we ask and answer the question of the possible lattice distortions for graphene in zero magnetic field. The answer is that in the thermodynamic limit only periodic, reflection-symmetric distortions are allowed and these have at most six atoms per unit cell as compared to two atoms for the undistorted lattice.
We implement a self-consistent Hartree-Fock approximation based on a microscopic model in real space, which allows us to consider the interplay between the Hubbard and the extended Coulomb interaction in twisted bilayer graphene at the magic angle. These two interactions tend to favor different symmetry breaking patterns, having therefore complementary roles in the regimes where one or the other dominates. We show that, for sufficiently large values of the on-site Hubbard repulsion, magic angle graphene has an antiferromagnetic ground state at the charge neutrality point, while at half-filling…
Modification of interatomic distances due to high pressure leads to exotic phenomena, including metallicity, superconductivity and magnetism, observed in materials not showing such properties in normal conditions. In two-dimensional crystals, such as graphene, atomic bond lengths can be modified by more that 10 percent by applying in-plane strain, i.e., without generating high pressure in the bulk. In this work, we study the strain-induced Mott transition on a honeycomb lattice by using computationally inexpensive techniques, including Gutzwiller Wave Function (GWF) and different variants of G…
We use finite temperature strong coupling expansions to calculate thermodynamic properties of the Honeycomb-lattice SU(4) Hubbard model. We present numerical results for various properties including chemical potential, compressibility, entropy and specific heat as a function of temperature and density at several $U/t$ values. We study the onset of charge incompressibility and Mott gaps as the temperature is lowered at integer densities. In the incompressible Mott regime, the expansions are recast into a high temperature expansion for a generalized spin model with SU(4) symmetry, which is then …
The moiré superlattice formed by ABC stacked trilayer graphene aligned with a hexagonal boron nitride substrate (TG/h-BN) provides an interesting system where both the bandwidth and the topology can be tuned by an applied perpendicular electric field $D$ . Thus the TG/h-BN system can simulate both Hubbard model physics and nearly flat Chern band physics within one sample. We derive lattice models for both signs of $D$ (which controls the band topology) separately through explicit Wannier orbital construction and mapping of Coulomb interaction. When the bands are topologically trivial, we discu…
$\text{BaBiO}_{3}$ compound is known as an archetype example of a three-dimensional Holstein model with the realization of the charge density wave state at half-filling and the superconducting state when doped. Although many works are devoted to the study of the electron-phonon interaction in $\text{BaBiO}_{3}$, the influence of the electron-electron Hubbard interaction on the electronic structure in this system is still under quest. In our work, we obtain an analytical expression for the screened Coulomb potential, and along with the basis of \textit{ab initio}-computed maximally localized Wa…
Based on the Hubbard models, quantum magnetism of topologically-designed graphene nanoribbons (GNRs) is studied using exact numerical simulations. We first study a two-band Hubbard model describing the low-energy topological bands using density matrix renormalization group (DMRG) and determinant quantum Monte Carlo (DQMC) methods. It is found the spin correlations decay quickly with the distance, and the local moment is extrapolated to zero in the presence of symmetry-breaking terms. The results show that the two-band Hubbard chain is nonmagnetic, which is in contrast to the mean-field calcula…
Performing a leading-order renormalization group analysis, here we compute the effects of generic local or short-range electronic interactions in monolayer and Bernal bilayer graphene. Respectively in these two systems chiral quasiparticles display linear and biquadratic band touching, leading to linearly vanishing and constant DOS. Consequently, the former system remains stable for weak enough local interactions, and supports a variety of ordered phases only beyond a critical strength of interactions. By contrast, ordered phases can nucleate for sufficiently weak interactions in bilayer graph…
Understanding the mechanism of high temperature (high Tc) superconductivity is a central problem in condensed matter physics. It is often speculated that high Tc superconductivity arises from a doped Mott insulator as described by the Hubbard model. An exact solution of the Hubbard model, however, is extremely challenging due to the strong electron-electron correlation. Therefore, it is highly desirable to experimentally study a model Hubbard system in which the unconventional superconductivity can be continuously tuned by varying the Hubbard parameters. Here we report signatures of tunable su…
We explore the effect of mechanical strain on the electronic spectrum of patterned graphene based heterostructures. We focus on the competition of Kekulé-O type distortion favoring a trivial phase and commensurate Kane-Mele type spin-orbit coupling generating a topological phase. We derive a simple low-energy Dirac Hamiltonian incorporating the two gap promoting mechanisms and include terms corresponding to uniaxial strain. The derived effective model explains previous ab initio results through a simple physical picture. We show that while the trivial gap is sensitive to mechanical distortions…
A growing body of experimental work suggests that magic angle twisted bilayer graphene exhibits a "cascade" of spontaneous symmetry breaking transitions, sparking interest in the potential relationship between symmetry-breaking and superconductivity. However, it has proven difficult to find experimental probes which can unambiguously identify the nature of the symmetry breaking. Here we show how atomically-resolved scanning tunneling microscopy can be used as a fingerprint of symmetry breaking order. By analyzing the pattern of sublattice polarization and "Kekulé" distortions in small magnetic…
Inspired by recent discovery of correlated insulating states in twisted bilayer graphene (TBG), we study a two-orbital Hubbard model on the honeycomb lattice with two electrons per unit cell. Based on the real-space density matrix renormalization group (DMRG) simulation, we identify a metal-insulator transition around $U_c/t=2.5\sim3$. In the vicinity of $U_c$, we find strong spin/orbital density wave fluctuations at commensurate wavevectors, accompanied by weaker incommensurate charge density wave (CDW) fluctuations. The spin/orbital density wave fluctuations are enhanced with increasing syst…
We study the coupled charge-lattice dynamics in the commensurate charge density wave (CDW) phase of the layered compound 1T-TaS$_{2}$ driven by an ultrashort laser pulse. For describing its electronic structure, we employ a tight-binding model of previous studies including the effects of lattice distortion associated with the CDW order. We further add on-site Coulomb interactions and reproduce an energy gap at the Fermi level within a mean-field analysis. On the basis of coupled equations of motion for electrons and the lattice distortion, we numerically study their dynamics driven by an ultra…
Motivated by the recent observation of correlated insulator states and unconventional superconductivity in twisted bilayer graphene, we study the dependence of electron correlations on the twist angle and reveal the existence of strong correlations over a narrow range of twist-angles near the magic angle. Specifically, we determine the on-site and extended Hubbard parameters of the low-energy Wannier states using an atomistic quantum-mechanical approach. The ratio of the on-site Hubbard parameter and the width of the flat bands, which is an indicator of the strength of electron correlations, d…
Exact results for the Hubbard model on bipartite lattices in spatial dimensions $d>1$: Seven theorems from the full [SU(2)$\times$SU(2)$\times$U(1)]/$\mathbb{Z}_2^2$ symmetry
Center of Physics of University of Minho and University of Porto（米尼奥大学与波尔图大学物理中心）；CeFEMA, Instituto Superior Técnico, Universidade de Lisboa（里斯本大学高等技术学院 CeFEMA）
The Hubbard model is an important tool to understand the electrical properties of various materials. More specifically, on the honeycomb lattice it is used to describe graphene predicting a quantum phase transition from a semimetal to a Mott insulating state. In this work two different numerical techniques are presented that have been employed for simulations of the Hubbard model: The Hybrid Monte Carlo algorithm on the one hand allowed us to simulate unprecedentedly large lattices, whereas Tensor Networks can be used to completely avoid the sign problem. Respective strengths and weaknesses of…
Competing electronic instabilities of extended Hubbard models on the honeycomb lattice: A functional Renormalization Group calculation with high wavevector resolution
