Normal state properties of an interacting large polaron gas

A simple approach to the many-polaron problem for both weak and intermediate electron-phonon coupling and valid for densities much smaller than those typical of metals is presented. Within the model the total energy, the collective modes and the single-particle properties are studied and compared with the available theories. It is shown the occurrence of a charge density wave instability in the intermediate coupling regime.Comment: 26 pages, 12 figures. To appear on European Physical Journal

Optical properties of an interacting large polaron gas

The normal state conductivity of a system of interacting large polarons is calculated within the Random Phase approximation and some numerical results are presented. The behaviour of the optical absorption as a function of the charge carrier density and of the temperature is analyzed for different values of the electron-phonon coupling constant. It is shown that the conductivity exihibits features similar to thos observed in the infrared spectra of the cuprates.Comment: 13 pages, 1 table, 3 figures (to be published ob Eur. Jour. Phys. B

Spectral properties and infrared absorption in manganites

Within a recently proposed variational approach it has been shown that, in $La_{1-x}A_xMnO_3$ perovskites with $0<x<0.5$, near the metal-insulator transition, the combined effect of the magnetic and electron-phonon interactions pushes the system toward a regime of two coexisting phases: a low electron density one made by itinerant large polarons forming ferromagnetic domains and a high electron density one made by localized small polarons giving rise to paramagnetic or antiferromagnetic domains depending on temperature. Employing the above-mentioned variational scheme, in this paper spectral and optical properties of manganites are derived for $x=0.3$ at different temperatures. It is found that the phase separation regime induces a robust pseudogap in the excitation spectrum of the system. Then the conductivity spectra are characterized by a transfer of spectral weight from high to low energies, as the temperature $T$ decreases. In the metallic ferromagnetic phase, at low $T$ two types of infrared absorption come out: a Drude term and a broad absorption band due respectively to the coherent and incoherent motion of large polarons. The obtained results turn out in good agreement with experiments.Comment: 9 figure

Role of local fields in the optical properties of silicon nanocrystals using the tight binding approach

The role of local fields in the optical response of silicon nanocrystals is analyzed using a tight binding approach. Our calculations show that, at variance with bulk silicon, local field effects dramatically modify the silicon nanocrystal optical response. An explanation is given in terms of surface electronic polarization and confirmed by the fair agreement between the tight binding results and that of a classical dielectric model. From such a comparison, it emerges that the classical model works not only for large but also for very small nanocrystals. Moreover, the dependence on size of the optical response is discussed, in particular treating the limit of large size nanocrystals.Comment: 4 pages, 4 figure

Tight binding formulation of the dielectric response in semiconductor nanocrystals

We report on a theoretical derivation of the electronic dielectric response of semiconductor nanocrystals using a tight-binding framework. Extending to the nanoscale the Hanke and Sham approach [Phys. Rev. B 12, 4501 (1975)] developed for bulk semiconductors, we show how local field effects can be included in the study of confined systems. A great advantage of this scheme is that of being formulated in terms of localized orbitals and thus it requires very few computational resources and times. Applications to the optical and screening properties of semiconductor nanocrystals are presented here and discussed. Results concerning the absorption cross section, the static polarizability and the screening function of InAs (direct gap) and Si (indirect gap) nanocrystals compare well to both first principles results and experimental data. We also show that the present scheme allows us to easily go beyond the continuum dielectric model, based on the Clausius-Mossotti equation, which is frequently used to include the nanocrystal surface polarization. Our calculations indicate that the continuum dielectric model, used in conjunction with a size dependent dielectric constant, underestimates the nanocrystal polarizability, leading to exceedingly strong surface polarization fields.Comment: 9 pages, 5 figures; corrected typos, added reference

Resonating bipolarons

Electrons coupled to local lattice deformations end up in selftrapped localized molecular states involving their binding into bipolarons when the coupling is stronger than a certain critical value. Below that value they exist as essentially itinerant electrons. We propose that the abrupt crossover between the two regimes can be described by resonant pairing similar to the Feshbach resonance in binary atomic collision processes. Given the intrinsically local nature of the exchange of pairs of itinerant electrons and localized bipolarons, we demonstrate the occurrence of such a resonance on a finite-size cluster made out of metallic atoms surrounding a polaronic ligand center.Comment: 7 pages, 4 figures, to be published in Europhysics Letter

Polaron features of the one-dimensional Holstein Molecular Crystal Model

The polaron features of the one-dimensional Holstein Molecular Crystal Model are investigated by improving a variational method introduced recently and based on a linear superposition of Bloch states that describe large and small polaron wave functions. The mean number of phonons, the polaron kinetic energy, the electron-phonon local correlation function, and the ground state spectral weight are calculated and discussed. A crossover regime between large and small polaron for any value of the adiabatic parameter $\omega_0/t$ is found and a polaron phase diagram is proposed.Comment: 12 pages, 2 figure

Wigner crystallization in a polarizable medium

We present a variational study of the 2D and 3D Wigner crystal phase of large polarons. The method generalizes that introduced by S. Fratini,P.\ Qu{\'{e}}merais [Mod. Phys. Lett. B {\bf 12} 1003 (1998)]. We take into account the Wigner crystal normal modes rather than a single mean frequency in the minimization procedure of the variational free energy. We calculate the renormalized modes of the crystal as well as the charge polarization correlation function and polaron radius. The solid phase boundaries are determined via a Lindemann criterion, suitably generalized to take into account the classical-to-quantum cross-over. In the weak electron-phonon coupling limit, the Wigner crystal parameters are renormalized by the electron-phonon interaction leading to a stabilization of the solid phase for low polarizability of the medium. Conversely, at intermediate and strong coupling, the behavior of the system depends strongly on the polarizability of the medium. For weakly polarizable media, a density crossover occurs inside the solid phase when the renormalized plasma frequency approaches the phonon frequency. At low density, we have a renormalized polaron Wigner crystal, while at higher densities the electron-phonon interaction is weakened irrespective of the {\it bare} electron-phonon coupling. For strongly polarizable media, the system behaves as a Lorentz lattice of dipoles. The abrupt softening of the internal polaronic frequency predicted by Fratini and Quemerais is observed near the actual melting point only at very strong coupling, leading to a possible liquid polaronic phase for a wider range of parameters.Comment: 24 pages, 13 figures v1.

Screening in semiconductor nanocrystals: \textit{Ab initio} results and Thomas-Fermi theory

A first-principles calculation of the impurity screening in Si and Ge nanocrystals is presented. We show that isocoric screening gives results in agreement with both the linear response and the point-charge approximations. Based on the present ab initio results, and by comparison with previous calculations, we propose a physical real-space interpretation of the several contributions to the screening. Combining the Thomas-Fermi theory and simple electrostatics, we show that it is possible to construct a model screening function that has the merit of being of simple physical interpretation. The main point upon which the model is based is that, up to distances of the order of a bond length from the perturbation, the charge response does not depend on the nanocrystal size. We show in a very clear way that the link between the screening at the nanoscale and in the bulk is given by the surface polarization. A detailed discussion is devoted to the importance of local field effects in the screening. Our first-principles calculations and the Thomas-Fermi theory clearly show that in Si and Ge nanocrystals, local field effects are dominated by surface polarization, which causes a reduction of the screening in going from the bulk down to the nanoscale. Finally, the model screening function is compared with recent state-of-the-art ab initio calculations and tested with impurity activation energies

Polaron and bipolaron formation in the Hubbard-Holstein model: role of next-nearest neighbor electron hopping

The influence of next-nearest neighbor electron hopping, $t^{\prime}$, on the polaron and bipolaron formation in a square Hubbard-Holstein model is investigated within a variational approach. The results for electron-phonon and electron-electron correlation functions show that a negative value of $t^{\prime}$ induces a strong anisotropy in the lattice distortions favoring the formation of nearest neighbor intersite bipolaron. The role of $t^{\prime}$, electron-phonon and electron-electron interactions is briefly discussed in view of the formation of charged striped domains.Comment: 4 figure