Polaron Crossover and Bipolaronic Metal-Insulator Transition in the Holstein model at half-filling

The evolution of the properties of a finite density electronic system as the electron-phonon coupling is increased are investigated in the Holstein model using the Dynamical Mean-Field Theory (DMFT). We compare the spinless fermion case, in which only isolated polarons can be formed, with the spinful model in which the polarons can bind and form bipolarons. In the latter case, the bipolaronic binding occurs through a metal-insulator transition. In the adiabatic regime in which the phonon energy is small with respect to the electron hopping we compare numerically exact DMFT results with an analytical scheme inspired by the Born-Oppenheimer procedure. Within the latter approach,a truncation of the phononic Hilbert space leads to a mapping of the original model onto an Anderson spin-fermion model. In the anti-adiabatic regime (where the phonon energy exceeds the electronic scales) the standard treatment based on Lang-Firsov canonical transformation allows to map the original model on to an attractive Hubbard model in the spinful case. The separate analysis of the two regimes supports the numerical evidence that polaron formation is not necessarily associated to a metal-insulator transition, which is instead due to pairing between the carriers. At the polaron crossover the Born-Oppenheimer approximation is shown to break down due to the entanglement of the electron-phonon state.Comment: 19 pages, 15 figure

Lattice approaches to dilute Fermi gases: Legacy of broken Galilean invariance

In the dilute limit, the properties of fermionic lattice models with short-range attractive interactions converge to those of a dilute Fermi gas in continuum space. We investigate this connection using mean-field and we show that the existence of a finite lattice spacing has consequences down to very small densities. In particular we show that the reduced translational invariance associated to the lattice periodicity has a pivotal role in the finite-density corrections to the universal zero-density limit. For a parabolic dispersion with a sharp cut-off, we provide an analytical expression for the leading-order corrections in the whole BCS-BEC crossover. These corrections, which stem only from the unavoidable cut-off, contribute to the leading-order corrections to the relevant observables. In a generic lattice we find a universal power-law behavior $n^{1/3}$ which leads to significant corrections already for small densities. Our results pose strong constraints on lattice extrapolations of dilute Fermi gas properties.Comment: 10 pages, 7 figure

Electronic correlations stabilize the antiferromagnetic Mott state in Cs3_3C60_{60}

Cs$_3$C$_{60}$ in the A15 structure is an antiferromagnet at ambient pressure in contrast with other superconducting trivalent fullerides. Superconductivity is recovered under pressure and reaches the highest critical temperature of the family. Comparing density-functional calculations with generalized gradient approximation to the hybrid functional HSE, which includes a suitable component of exchange, we establish that the antiferromagnetic state of Cs$_3$C$_{60}$ is not due to a Slater mechanism, and it is stabilized by electron correlation. HSE also reproduces the pressure-driven metalization. Our findings corroborate previous analyses suggesting that the properties of this compound can be understood as the result of the interplay between electron correlations and Jahn-Teller electron-phonon interaction.Comment: 4 pages, 3 figure

Polaron Crossover and Bipolaronic Metal-Insulator Transition in the half- filled Holstein model

The formation of a finite density multipolaronic state is analyzed in the context of the Holstein model using the Dynamical Mean-Field Theory. The spinless and spinful fermion cases are compared to disentangle the polaron crossover from the bipolaron formation. The exact solution of Dynamical Mean-Field Theory is compared with weak-coupling perturbation theory, non-crossing (Migdal), and vertex correction approximations. We show that polaron formation is not associated to a metal-insulator transition, which is instead due to bipolaron formation.Comment: 4 pages, 5 figure

Antiferromagnetic integer-spin chains in a staggered magnetic field: approaching the thermodynamic limit through the infinite-size DMRG

We investigate the behavior of antiferromagnetic integer-spin chains in a staggered magnetic field, by means of the density-matrix renormalization group, carefully addressing the role of finite-size effects within the Haldane phase at small fields. In the case of spin S=2, we determine the dependence of the groundstate energy and magnetization on the external field, in the thermodynamic limit, and show how the peculiar finite-size behavior can be connected with the crossover in the groundstate from a spin liquid to a polarized N\'eel state.Comment: 7 pages, 5 figure

Theory of the Metal-Paramagnetic Mott-Jahn-Teller Insulator Transition in A_4C_{60}

We study the unconventional insulating state in A_4C_{60} with a variety of approaches, including density functional calculations and dynamical mean-field theory. While the former predicts a metallic state, in disagreement with experiment, the latter yields a (paramagnetic) Mott-Jahn-Teller insulator. In that state, conduction between molecules is blocked by on-site Coulomb repulsion, magnetism is suppressed by intra-molecular Jahn-Teller effect, and important excitations (such as optical and spin gap) should be essentially intra-molecular. Experimental gaps of 0.5 eV and 0.1 eV respectively compare well with molecular ion values, in agreement with this picture.Comment: 4 pages, 2 postscript figure

Electron-phonon Interaction close to a Mott transition

The effect of Holstein electron-phonon interaction on a Hubbard model close to a Mott-Hubbard transition at half-filling is investigated by means of Dynamical Mean-Field Theory. We observe a reduction of the effective mass that we interpret in terms of a reduced effective repulsion. When the repulsion is rescaled to take into account this effect, the quasiparticle low-energy features are unaffected by the electron-phonon interaction. Phonon features are only observed within the high-energy Hubbard bands. The lack of electron-phonon fingerprints in the quasiparticle physics can be explained interpreting the quasiparticle motion in terms of rare fast processes.Comment: 4 pages, 3 color figures. Slightly revised text and references. Kondo effect result added in Fig. 2 for comparison with DMFT dat

Phonon softening and dispersion in the 1D Holstein model of spinless fermions

We investigate the effect of electron-phonon interaction on the phononic properties in the one-dimensional half-filled Holstein model of spinless fermions. By means of determinantal Quantum Monte Carlo simulation we show that the behavior of the phonon dynamics gives a clear signal of the transition to a charge-ordered phase, and the phase diagram obtained in this way is in excellent agreement with previous DMRG results. By analyzing the phonon propagator we extract the renormalized phonon frequency, and study how it first softens as the transition is approached and then subsequently hardens in the charge-ordered phase. We then show how anharmonic features develop in the phonon propagator, and how the interaction induces a sizable dispersion of the dressed phonon in the non-adiabatic regime.Comment: 7 pages, 6 figure