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Register a new userValley Jahn-Teller effect in twisted bilayer graphene
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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.
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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.
The quadratic Jahn-Teller effect of C$_{60}^{n-}$ ($n=$ 1-5) is investigated from the first principles. Employing the density functional theory calculations with hybrid functional, the quadratic vibronic coupling constants of C$_{60}^-$ were derived. The warping of the adiabatic potential energy surface of C$_{60}^-$ by the quadratic vibronic coupling is estimated about 2 meV, which is much smaller than the Jahn-Teller stabilization energy ($approx$ 50 meV). Because of the selection rule and the vibronic reduction, the quadratic coupling slightly modifies the vibronic states of C$_{60}$ anions. Particularly, in the case of C$_{60}^{3-}$, parity and symmetry selection rule significantly reduces the effect of quadratic coupling on vibronic states. The present results confirm that the low-energy vibronic dynamics of C$_{60}^{n-}$ is of pseudorotational type.
Recent experiments on twisted bilayer graphene have shown a high-temperature parent state with massless Dirac fermions and broken electronic flavor symmetry; superconductivity and correlated insulators emerge from this parent state at lower temperatures. We propose that the superconducting and correlated insulating orders are connected by Wess-Zumino-Witten terms, so that defects of one order contain quanta of another order and skyrmion fluctuations of the correlated insulator are a mechanism for superconductivity. We present a comprehensive listing of plausible low-temperature orders, and the parent flavor symmetry breaking orders. The previously characterized topological nature of the band structure of twisted bilayer graphene plays an important role in this analysis.
In this work, we determine states of electronic order of small-angle twisted bilayer graphene. Ground states are determined for weak and strong couplings which are representatives for varying distances of the twist-angle from its magic value. In the weak-coupling regime, charge density waves emerge which break translational and $C_{3}$-rotational symmetry. In the strong coupling-regime, we find rotational and translational symmetry breaking Mott insulating states for all commensurate moire band fillings. Depending on the local occupation of superlattice sites hosting up to four electrons, global spin-(ferromagnetic) and valley symmetries are also broken which may give rise to a reduced Landau level degeneracy as observed in experiments for commensurate band fillings. The formation of those particular electron orders is traced back to the important role of characteristic non-local interactions which connect all localized states belonging to one hexagon formed by the AB- and BA-stacked regions of the superlattice.
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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