Non Local Electron-Phonon Correlations in a Dispersive Holstein Model

Due to the dispersion of optical phonons, long range electron-phonon correlations renormalize downwards the coupling strength in the Holstein model. We evaluate the size of this effect both in a linear chain and in a square lattice for a time averaged {\it e-ph} potential, where the time variable is introduced according to the Matsubara formalism. Mapping the Holstein Hamiltonian onto the time scale we derive the perturbing source current which appears to be non time retarded. This property permits to disentangle phonon and electron coordinates in the general path integral for an electron coupled to dispersive phonons. While the phonon paths can be integrated out analytically, the electron path integrations have to be done numerically. The equilibrium thermodynamic properties of the model are thus obtained as a function of the electron hopping value and of the phonon spectrum parameters. We derive the {\it e-ph} corrections to the phonon free energy and show that its temperature derivatives do not depend on the {\it e-ph} effective coupling hence, the Holstein phonon heat capacity is strictly harmonic. A significant upturn in the low temperature total heat capacity over $T$ ratio is attributed to the electron hopping which largely contributes to the action.Comment: Phys.Rev.B (2005

Path Integral Method for DNA Denaturation

The statistical physics of homogeneous DNA is investigated by the imaginary time path integral formalism. The base pair stretchings are described by an ensemble of paths selected through a macroscopic constraint, the fulfillement of the second law of thermodynamics. The number of paths contributing to the partition function strongly increases around and above a specific temperature $T^*_c$ whereas the fraction of unbound base pairs grows continuosly around and above $T^*_c$. The latter is identified with the denaturation temperature. Thus, the separation of the two complementary strands appears as a highly cooperative phenomenon displaying a smooth crossover versus $T$. The thermodynamical properties have been computed in a large temperature range by varying the size of the path ensemble at the lower bound of the range. No significant physical dependence on the system size has been envisaged. The entropy grows continuosly versus $T$ while the specific heat displays a remarkable peak at $T^*_c$. The location of the peak versus $T$ varies with the stiffness of the anharmonic stacking interaction along the strand. The presented results suggest that denaturation in homogeneous DNA has the features of a second order phase transition. The method accounts for the cooperative behavior of a very large number of degrees of freedom while the computation time is kept within a reasonable limit.Comment: Physical Review E 2009 in pres

Mass enhancement in narrow band systems

A perturbative study of the Holstein Molecular Crystal Model which accounts for lattice structure and dimensionality effects is presented. Antiadiabatic conditions peculiar of narrow band materials and an intermediate to strong electron-phonon coupling are assumed. The polaron effective mass depends crucially in all dimensions on the intermolecular coupling strengths which also affect the size of the lattice deformation associated with the small polaron formation.Comment: Istituto Nazionale di Fisica della Materia - Dipartimento di Matematica e Fisica, Istituto Nazionale di Fisica della Materia Universita' di Camerino, 62032 Camerino, Ital

Path Integral Description of a Semiclassical Su-Schrieffer-Heeger Model

The electron motion along a chain is described by a continuum version of the Su-Schrieffer-Heeger Hamiltonian in which phonon fields and electronic coordinates are mapped onto the time scale. The path integral formalism allows us to derive the non local source action for the particle interacting with the oscillators bath. The method can be applied for any value of the {\it e-ph} coupling. The path integral dependence on the model parameters has been analysed by computing the partition function and some thermodynamical properties from $T= 1K$ up to room temperature. A peculiar upturn in the low temperature {\it heat capacity over temperature} ratio (pointing to a glassy like behavior) has been ascribed to the time dependent electronic hopping along the chain

J-factors of short DNA molecules

The propensity of short DNA sequences to convert to the circular form is studied by a mesoscopic Hamiltonian method which incorporates both the bending of the molecule axis and the intrinsic twist of the DNA strands. The base pair fluctuations with respect to the helix diameter are treated as path trajectories in the imaginary time path integral formalism. The partition function for the sub-ensemble of closed molecules is computed by imposing chain ends boundary conditions both on the radial fluctuations and on the angular degrees of freedom. The cyclization probability, the J-factor, proves to be highly sensitive to the stacking potential, mostly to its nonlinear parameters. We find that the J-factor generally decreases by reducing the sequence length ( N ) and, more significantly, below N = 100 base pairs. However, even for very small molecules, the J-factors remain sizeable in line with recent experimental indications. Large bending angles between adjacent base pairs and anharmonic stacking appear as the causes of the helix flexibility at short length scales.Comment: The Journal of Chemical Physics - May 2016 ; 9 page

Thermodynamic properties of Holstein polarons and the effects of disorder

The ground state and finite temperature properties of polarons are studied considering a two-site and a four-site Holstein model by exact diagonalization of the Hamiltonian. The kinetic energy, Drude weight, correlation functions involving charge and lattice deformations, and the specific heat have been evaluated as a function of electron-phonon (e-ph) coupling strength and temperature. The effects of site diagonal disorder on the above properties have been investigated. The disorder is found to suppress the kinetic energy and the Drude weight, reduces the spatial extension of the polaron, and makes the large-to-small polaron crossover smoother. Increasing temperature also plays similar role. For strong coupling the kinetic energy arises mainly from the incoherent hopping processes owing to the motion of electrons within the polaron and is almost independent of the disorder strength. From the coherent and incoherent contributions to the kinetic energy, the temperature above which the incoherent part dominates is determined as a function of e-ph coupling strength.Comment: 17 pages. 17 figure

Polaron self-trapping in a honeycomb net

Small polaron behavior in a two dimensional honeycomb net is studied by applying the strong coupling perturbative method to the Holstein molecular crystal model. We find that small optical polarons can be mobile also if the electrons are strongly coupled to the lattice. Before the polarons localize and become very heavy, there is infact a window of {\it e-ph} couplings in which the polarons are small and have masses of order $\simeq 5 - 50$ times the bare band mass according to the value of the adiabaticity parameter. The 2D honeycomb net favors the mobility of small optical polarons in comparison with the square lattice.Comment: 6 pages, 3 figures, to appear in J.Phys.:Condensed Matter {PACS: 63.10.+a, 63.20.Dj, 71.38.+i

Exact solutions of classical scalar field equations

We give a class of exact solutions of quartic scalar field theories. These solutions prove to be interesting as are characterized by the production of mass contributions arising from the nonlinear terms while maintaining a wave-like behavior. So, a quartic massless equation has a nonlinear wave solution with a dispersion relation of a massive wave and a quartic scalar theory gets its mass term renormalized in the dispersion relation through a term depending on the coupling and an integration constant. When spontaneous breaking of symmetry is considered, such wave-like solutions show how a mass term with the wrong sign and the nonlinearity give rise to a proper dispersion relation. These latter solutions do not change the sign maintaining the property of the selected value of the equilibrium state. Then, we use these solutions to obtain a quantum field theory for the case of a quartic massless field. We get the propagator from a first order correction showing that is consistent in the limit of a very large coupling. The spectrum of a massless quartic scalar field theory is then provided. From this we can conclude that, for an infinite countable number of exact classical solutions, there exist an infinite number of equivalent quantum field theories that are trivial in the limit of the coupling going to infinity.Comment: 7 pages, no figures. Added proof of existence of a zero mode and two more references. Accepted for publication in Journal of Nonlinear Mathematical Physic

Mass Renormalization in the Su-Schrieffer-Heeger Model

This study of the one dimensional Su-Schrieffer-Heeger model in a weak coupling perturbative regime points out the effective mass behavior as a function of the adiabatic parameter $\omega_{\pi}/J$, $\omega_{\pi}$ is the zone boundary phonon energy and $J$ is the electron band hopping integral. Computation of low order diagrams shows that two phonons scattering processes become appreciable in the intermediate regime in which zone boundary phonons energetically compete with band electrons. Consistently, in the intermediate (and also moderately antiadiabatic) range the relevant mass renormalization signals the onset of a polaronic crossover whereas the electrons are essentially undressed in the fully adiabatic and antiadiabatic systems. The effective mass is roughly twice as much the bare band value in the intermediate regime while an abrupt increase (mainly related to the peculiar 1D dispersion relations) is obtained at $\omega_{\pi}\sim \sqrt{2}J$.Comment: To be published in Phys.Rev.B - 3 figure

Toughening effect of non-periodic fiber distribution on crack propagation energy of UHTC composites

Different configurations of continuous carbon fiber-reinforced ultrahigh temperature ceramics (UHTCs), by combining coatings and matrix, were produced via electrophoretic deposition (EPD) and slurry infiltration. The toughening of non-periodic fiber distribution induced by the EPD process was investigated through work of fracture analysis. The results show that a non-periodic fiber distribution results in toughness increase from 8 MPa√m to 11 MPa√m with respect to a periodic fiber distribution. This toughness improvement does not strongly affect the flexural strength, which is mainly related to the fiber volumetric amount. It is shown that the assembling of carbon fibers into bundles (i.e. by dispersing the fibers with a non-periodic distribution) increases the crack propagation energy dissipated on the crack-wake from 0.5 kJ/m2 to 1 kJ/m2, which can be mainly ascribed to the fiber/bundle pull-out. On the other hand, the energy dissipated on the crack-tip (as fiber/matrix debonding) is fiber distribution-independent and increases from 0.3 kJ/m2 to 0.4 kJ/m2 with increasing the fiber amount from 33 vol% to 40 vol%. Finally, WoF analysis is proposed as test to evaluate pull-out toughening instead of push-in and push-out tests