Correlations and renormalization of the electron-phonon coupling in the honeycomb Hubbard ladder and superconductivity in polyacene

We have performed extensive density matrix renormalization group (DMRG) studies of the Hubbard model on a honeycomb ladder. The band structure (with Hubbard U = 0) exhibits an unusual quadratic band touching at half-filling, which is associated with a quantum Lifshitz transition from a band insulator to a metal. For one electron per site, nonzero U drives the system into an insulating state in which there is no pair-binding between added electrons; this implies that superconductivity driven directly by the repulsive electron-electron interactions is unlikely in the regime of small doping, x < 1. However, the divergent density of states as x -> 0, the large values of the phonon frequencies, and an unusual correlation induced enhancement of the electron-phonon coupling imply that lightly doped polyacenes, which approximately realize this structure, are good candidates for high-temperature electron-phonon driven superconductivity.

Simulating the ghost: quantum dynamics of the solvated electron

Michele Ceriotti, Piero Gasparotto, Venkat Kapil, Jinggang Lan

The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of electronic structure theory to achieve predictive accuracy. The lack of a classical atomistic structural formula makes it exceedingly difficult to model the solvated electron using conventional empirical force fields, which describe the system in terms of interactions between point particles associated with atomic nuclei. Here we overcome this problem using a machine-learning model, that is sufficiently flexible to describe the effect of the excess electron on the structure of the surrounding water, without including the electron in the model explicitly. The resulting potential is not only able to reproduce the stable cavity structure but also recovers the correct localization dynamics that follow the injection of an electron in neat water. The machine learning model achieves the accuracy of the state-of-the-art correlated wave function method it is trained on. It is sufficiently inexpensive to afford a full quantum statistical and dynamical description and allows us to achieve accurate determination of the structure, diffusion mechanisms, and vibrational spectroscopy of the solvated electron.

2021

Kinks in the angle resolved photoemission and inelastic x-ray spectra of high temperature superconductors

Jeff Graf

Though the high superconducting transition temperature (Tc) is the most interesting technological aspect of high temperature superconductors, the complex way in which the spin, lattice and electronic degrees of freedom interplay, makes them of the highest scientific interest. This is illustrated by their rich phase diagram characterized by a variety of exotic groundstate including; Mott insulating, pseudogap and high temperature superconductivity. One of the most serious barriers that has prevented our understanding of the mechanism of high temperature superconductors thus far is the lack of information on how low energy Landau quasiparticles result from an organization of real particles. This organization, often colloquially referred to as "dressing", is a fundamental general concept in physics that explains a variety of physical phenomena, such as exotic particle formations and phase transitions. The role of the lattice in this dressing is particularly controversial. Phonons are quanta of lattice vibration energy, and play a crucial role in conventional superconductivity. They provide an attractive interaction allowing the electrons to condensate in superconducting Cooper pairs. However, high temperature superconductivity in the cuprates in achieved through hole doping in an antiferromagnetic Mott insulator. In this case, the antiferromagnetic background, the strong coulomb repulsion and the anisotropic superconducting gap all suggest a marginal role of the phonons. In order to assess experimentally the exact role of the phonon, angle resolved photoemission spectroscopy (ARPES) is the weapon of choice given its unique ability to probe the electronic structure of solids in an energy- and momentum-resolved manner. In this thesis, I will use ARPES to characterize the various form of dressing of the quasiparticles in the high temperature superconductor from the Fermi level all the way to the valence band complex. I'll show that when combined with isotope substitution and inelastic x-rays scattering, the strong electron-phonon interaction can be probed in vivid details. This thesis presents three fundamental results. 1) Using the isotope effect, the important and unusual role of the phonon is demonstrated, as well as the strong interplay between the magnetic and phonic degrees of freedom. 2) Using inelastic scattering, the intriguing interplay between the Fermi surface and the bond stretching phonon is exposed. And 3) By exploring the ARPES data up to high energy, two new energy scales at high binding energy as well as the spectral waterfalls phenomenon are revealed. When all these new elements are considered together, they clearly show the need to consider simultaneously the spin, lattice, Fermi surface topology and electronic degrees of freedom. The spectacular progress in ARPES techniques over the past two decades was critical for these results, and I will present in this thesis our current effort in pushing the techniques even further. In particular I'll present my efforts in building a laser based ARPES setup with a hemispherical analyzer and a spin resolved time of flight analyzer.

EPFL2008

Band structure effects on the superconductivity in Hubbard models

Ronny Thomale

We study the influence of the band structure on the symmetry and superconducting transition temperature in the (solvable) weak-coupling limit of the repulsive Hubbard model. Among other results we find that (1) as a function of increasing nematicity, starting from the square-lattice (zero nematicity) limit where a nodal d-wave state is strongly preferred, there is a smooth evolution to the quasi-1D limit, where a striking near-degeneracy is found between a p-wave- and a d-wave-type paired states with accidental nodes on the quasi-one-dimensional Fermi surfaces-a situation that may be relevant to the Bechgaard salts. (2) In a bilayer system, we find a phase transition as a function of increasing bilayer coupling from a d-wave to an s(+/-)-wave state reminiscent of the iron-based superconductors. (3) When an antinodal gap is produced by charge-density-wave order, not only is the pairing scale reduced, but the symmetry of the pairs switches from d(x2-y2) to d(xy); in the context of the cuprates, this suggests that were the pseudogap entirely due to a competing CDW order, this would likely cause a corresponding symmetry change of the superconducting order (which is not seen in experiment).

Amer Physical Soc2013

Kinks in the angle resolved photoemission and inelastic x-ray spectra of high temperature superconductors

Jeff Graf

EPFL2008