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

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

The small polaron crossover: comparison between exact results and vertex correction approximation

We study the crossover from quasi free electron to small polaron in the Holstein model for a single electron by means of both exact and self-consistent calculations in one dimension and on an infinite coordination lattice. We show that the crossover occurs when both strong coupling and multiphonon conditions are fulfilled leading to different relevant coupling constants in adiabatic and anti-adiabatic region of the parameters space. We also show that the self-consistent calculations obtained by including the first electron-phonon vertex correction give accurate results in a sizeable region of the phase diagram well separated from the polaronic crossover.Comment: 6 pages, revtex (europhys.sty,euromacr.tex); 3 postscript figure

Cluster Dynamical Mean-Field Theory of the density-driven Mott transition in the one-dimensional Hubbard model

The one-dimensional Hubbard model is investigated by means of two different cluster schemes suited to introduce short-range spatial correlations beyond the single-site Dynamical Mean-Field Theory, namely the Cluster-Dynamical Mean-Field Theory and its periodized version. It is shown that both cluster schemes are able to describe with extreme accuracy the evolution of the density as a function of the chemical potential from the Mott insulator to the metallic state. Using exact diagonalization to solve the cluster impurity model, we discuss the role of the truncation of the Hilbert space of the bath, and propose an algorithm that gives higher weights to the low frequency hybridization matrix elements and improves the speed of the convergence of the algorithm.Comment: 6 pages, 4 figures, minor corrections in v

Isotope effects in the Hubbard-Holstein model within dynamical mean-field theory

We study the isotope effects arising from the coupling of correlated electrons with dispersionless phonons by considering the Hubbard-Holstein model at half-filling within the dynamical mean-field theory. In particular we calculate the isotope effects on the quasi-particle spectral weight $Z$, the renormalized phonon frequency, and the static charge and spin susceptibilities. In the weakly correlated regime $U/t \lesssim 1.5$, where $U$ is the Hubbard repulsion and $t$ is the bare electron half-bandwidth, the physical properties are qualitatively similar to those characterizing the Holstein model in the absence of Coulomb repulsion, where the bipolaronic binding takes place at large electron-phonon coupling, and it reflects in divergent isotope responses. On the contrary in the strongly correlated regime $U/t \gtrsim 1.5$, where the bipolaronic metal-insulator transition becomes of first order, the isotope effects are bounded, suggesting that the first order transition is likely driven by an electronic mechanism, rather then by a lattice instability. These results point out how the isotope responses are extremely sensitive to phase boundaries and they may be used to characterize the competition between the electron-phonon coupling and the Hubbard repulsion.Comment: 10 pages, 8 figures. The paper has been already accepted on Phys. Rev.

Magnetism and Charge ordering in TMTTF2_2-PF6_6 organic crystals

Using a combination of Density Functional Theory, mean-field analysis and exact diagonalization calculations we reveal the emergence of a dimerized charge ordered state in TMTTF$_2$-PF$_6$ organic crystal. The interplay between charge and spin order leads to a rich phase diagram. Coexistence of charge ordering with a structural dimerization results in a ferroelectric phase, which has been observed experimentally. The tendency to the dimerization is magnetically driven revealing TMTTF$_2$-PF$_6$ as a multiferroic material