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Register a new userFermionic Monte Carlo study of a realistic model of twisted bilayer graphene
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The rich phenomenology of twisted bilayer graphene (TBG) near the magic angle is believed to arise from electron correlations in topological flat bands. An unbiased approach to this problem is highly desirable, but also particularly challenging, given the multiple electron flavors, the topological obstruction to defining tight binding models and the long-ranged Coulomb interactions. While numerical simulations of realistic models have thus far been confined to zero temperature, typically excluding some spin or valley species, analytic progress has relied on fixed point models away from the realistic limit. Here we present for the first time unbiased Monte Carlo simulations of realistic models of magic angle TBG at charge-neutrality. We establish the absence of a sign problem for this model in a momentum space approach, and describe a computationally tractable formulation that applies even on breaking chiral symmetry and including band dispersion. Our results include (i) the emergence of an insulating Kramers inter-valley coherent ground state in competition with a correlated semi-metal phase, (ii) detailed temperature evolution of order parameters and electronic spectral functions which reveal a `pseudogap regime, in which gap features are established at a higher temperature than the onset of order and (iii) predictions for electronic tunneling spectra and their evolution with temperature. Our results pave the way towards uncovering the physics of magic angle graphene through exact simulations of over a hundred electrons across a wide temperature range.
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Motivated by the recently observed insulating states in twisted bilayer graphene, we study the nature of the correlated insulating phases of the twisted bilayer graphene at commensurate filling fractions. We use the continuum model and project the Coulomb interaction onto the flat bands to study the ground states by using a Hartree-Fock approximation. In the absence of the hexagonal boron nitride substrate, the ground states are the intervalley coherence states at charge neutrality (filling $ u$ = 0, or four electrons per moire cell) and at $ u$ = -1/4 and -1/2 (three and two electrons per cell, respectively) and the $C_2mathcal{T}$ symmetry-broken state at $ u$= -3/4 (one electron per cell). The hexagonal boron nitride substrate drives the ground states at all $ u$ into $C_2mathcal{T}$ symmetry broken-states. Our results provide good reference points for further study of the rich correlated physics in the twisted bilayer graphene.
The surprising insulating and superconducting states of narrow-band graphene twisted bilayers have been mostly discussed so far in terms of strong electron correlation, with little or no attention to phonons and electron-phonon effects. We found that, among the 33492 phonons of a fully relaxed $theta=1.08^circ$ twisted bilayer, there are few special, hard and nearly dispersionless modes that resemble global vibrations of the moire supercell, as if it were a single, ultralarge molecule. One of them, doubly degenerate at $Gamma$ with symmetry $A_1+B_1$, couples very strongly with the valley degrees of freedom, also doubly degenerate, realizing a so-called $text{E}otimestext{e}$ Jahn-Teller (JT) coupling. The JT coupling lifts very efficiently all degeneracies which arise from the valley symmetry, and may lead, for an average atomic displacement as small as $0.5~$mA, to an insulating state at charge neutrality. This insulator possesses a non-trivial topology testified by the odd winding of the Wilson loop. In addition, freezing the same phonon at a zone boundary point brings about insulating states at most integer occupancies of the four ultra-flat electronic bands. Following that line, we further study the properties of the superconducting state that might be stabilized by these modes. Since the JT coupling modulates the hopping between AB and BA stacked regions, pairing occurs in the spin-singlet Cooper channel at the inter-(AB-BA) scale, which may condense a superconducting order parameter in the extended $s$-wave and/or $dpm id$-wave symmetry.
Fixed-node Greens function Monte Carlo calculations have been performed for very large 16x6 2D Hubbard lattices, large interaction strengths U=10,20, and 40, and many (15-20) densities between empty and half filling. The nodes were fixed by a simple Slater-Gutzwiller trial wavefunction. For each value of U we obtained a sequence of ground-state energies which is consistent with the possibility of a phase separation close to half-filling, with a hole density in the hole-rich phase which is a decreasing function of U. The energies suffer, however, from a fixed-node bias: more accurate nodes are needed to confirm this picture. Our extensive numerical results and their test against size, shell, shape and boundary condition effects also suggest that phase separation is quite a delicate issue, on which simulations based on smaller lattices than considered here are unlikely to give reliable predictions.
The origin of the pseudogap behavior, found in many high-$T_c$ superconductors, remains one of the greatest puzzles in condensed matter physics. One possible mechanism is fermionic incoherence, which near a quantum critical point allows pair formation but suppresses superconductivity. Employing quantum Monte Carlo simulations of a model of itinerant fermions coupled to ferromagnetic spin fluctuations, represented by a quantum rotor, we report numerical evidence of pseudogap behavior, emerging from pairing fluctuations in a quantum-critical non-Fermi liquid. Specifically, we observe enhanced pairing fluctuations and a partial gap opening in the fermionic spectrum. However, the system remains non-superconducting until reaching a much lower temperature. In the pseudogap regime the system displays a gap-filling rather than gap-closing behavior, consistent with experimental observations. Our results provide the first unambiguous lattice model realization of a pseudogap state in a strongly correlated system, driven by superconducting fluctuations.
In the magic angle twisted bilayer graphene (TBG), one of the most remarkable observations is the $C_3$-symmetry-breaking nematic state. We identify that the nematicity in TBG is the $E$-symmetry ferro bond order, which is the symmetry breaking in the effective hopping integrals. Thanks to the strong correlation and valley degree of freedom characteristics of the TBG, the nematicity in the TBG originates from prominent quantum interference among valley fluctuations and spin fluctuations. This novel valley + spin fluctuation interference mechanism also causes novel time-reversal-symmetry-broken valley polarization accompanied by a charge loop current. We discuss interesting similarities and differences between the TBG and Fe-based superconductors.
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