arXiv subjects

P. E. Kornilovitch

Publications and source records attributed to P. E. Kornilovitch.

36 records · Page 2Linked to original sources

arXiv2004

Isotope effect on the electron band structure of doped insulators

Applying a continuous-time quantum Monte-Carlo algorithm we calculate the exact coherent band dispersion and the density of states of a two dimensional lattice polaron in the region of parameters where any approximation might fail. We find an isotope effect on the band structure, which is different for different wave-vectors of the Brillouin zone and depends on the radius and strength of the electron-phonon interaction. An isotope effect on the electron spectral function is also discussed.

cond-mat.supr-con↗

arXiv2004

On Feynman's calculation of the Froehlich polaron mass

Feynman's formula for the effective mass of the Froehlich polaron is rederived from the formalism of projected partition functions. The mass is calculated as inverse of the diffusion coefficient of the polaron trajectory in imaginary time. It is shown that correlation between the electron and phonon boundary conditions in imaginary time is necessary for consistent derivation of the Feynman result.

cond-mat.str-el↗

arXiv2002

Current rectification by molecules with asymmetric tunneling barriers

A simple experimentally accessible realization of current rectification by molecules (molecular films) bridging metal electrodes is described. It is based on the spatial asymmetry of the molecule and requires only one resonant conducting molecular level (pi-orbital). The rectification, which is due to asymmetric coupling of the level to the electrodes by tunnel barriers, is largely independent of the work function difference between the two electrodes. Results of extensive numerical studies of the family of suggested molecular rectifiers HS-(CH2)_m-C6H4-(CH2)_n-SH are presented. The highest rectification ratio ~500 is achieved at m = 2 and n = 10.

cond-mat.soft↗

arXiv2002

Bistable molecular conductors with a field-switchable dipole group

A class of bistable "stator-rotor" molecules is proposed, where a stationary bridge (stator) connects the two electrodes and facilitates electron transport between them. The rotor part, which has a large dipole moment, is attached to an atom of the stator via a single sigma bond. Hydrogen bonds formed between the rotor and stator make the symmetric orientation of the dipole unstable. The rotor has two potential minima with equal energy for rotation about the sigma bond. The dipole orientation, which determines the conduction state of the molecule, can be switched by an external electric field that changes the relative energy of the two potential minima. Both orientation of the rotor correspond to asymmetric current-voltage characteristics that are the reverse of each other, so they are distinguishable electrically. Such bistable stator-rotor molecules could potentially be used as parts of molecular electronic devices.

cond-mat.soft↗

arXiv2002

Effects of gating and contact geometry on current through conjugated molecules covalently bonded to electrodes

We study the effects of gating and contact geometry on current through self-assembled monolayers of conjugated molecules strongly coupled to gold electrodes by sulfur ``anchor groups''. The current changes by more than an order of magnitude depending on the angle between the axis of the benzene-dithiolate molecules and the normal to the electrode on the less coordinated ``top site'' position. The effect of gating is also much stronger in this case compared to higher coordinated ``hollow site'' binding of the molecule on a Au(111) surface. The large hybridization of the molecular states with electrode states for the hollow site leads to practically ohmic current-voltage characteristics. Changes in molecule-electrode geometry accompanying the gating of the SAM may be the reason for strong changes of the conductance observed by Schoen et al. in the ``slot'' geometry.

cond-mat.soft↗

arXiv2002

Froehlich-Coulomb model of high-temperature superconductivity and charge segregation in the cuprates

We introduce a generic Froehlich-Coulomb model of the oxides, which also includes infinite on-site (Hubbard) repulsion, and describe a simple analytical method of solving the multi-polaron problem in complex lattice structures. Two particular lattices, a zig-zag ladder and a perovskite layer, are studied. We find that depending on the relative strength of the Froehlich and Coulomb interactions these systems are either polaronic Fermi (or Luttinger)-liquids, bipolaronic superconductors, or charge segregated insulators. In the superconducting phase the carriers are superlight mobile bipolarons. The model describes key features of the cuprates such as their Tc values, the isotope effects, the normal state diamagnetism, pseudogap, and spectral functions measured in tunnelling and photoemission. We argue that a low Fermi energy and strong coupling of carriers with high-frequency phonons is the cause of high critical temperatures in novel superconductors.

cond-mat.supr-con↗

arXiv2002

Photoemission spectroscopy and sum rules in dilute electron-phonon systems

A family of exact sum rules for the one-polaron spectral function in the low-density limit is derived. An algorithm to calculate energy moments of arbitrary order of the spectral function is presented. Explicit expressions are given for the first two moments of a model with general electron-phonon interaction, and for the first four moments of the Holstein polaron. The sum rules are linked to experiments on momentum-resolved photoemission spectroscopy. The bare electronic dispersion and the electron-phonon coupling constant can be extracted from the first and second moments of spectrum. The sum rules could serve as constraints in analytical and numerical studies of electron-phonon models.

cond-mat.str-el↗

arXiv2001

High temperature superconductivity and charge segregation in a model with strong long-range electron-phonon and Coulomb interactions

An analytical method of studying strong long-range electron-phonon and Coulomb interactions in complex lattices is presented. The method is applied to a perovskite layer with anisotropic coupling of holes to the vibrations of apical atoms. Depending on the relative strength of the polaronic shift, Ep, and the inter-site Coulomb repulsion, Vc, the system is either a polaronic Fermi liquid, Vc > 1.23 Ep, a bipolaronic superconductor, 1.16 Ep < Vc < 1.23 Ep, or a charge segregated insulator, Vc < 1.16 Ep. In the superconducting window, the carriers are mobile bipolarons with a remarkably low effective mass. The model describes the key features of the underdoped superconducting cuprates.

cond-mat.supr-con↗

arXiv2001

Three-body scattering problem and two-electron tunneling in molecular wires

We solve the Lippmann-Schwinger equation describing elastic scattering of preformed pairs (e.g. bipolarons) off a short-range scattering center and find the two-particle transmission through a thin potential barrier. While the pair transmission is smaller than the single-electron transmission in the strong-coupling limit, it is remarkably larger in the weak coupling limit. We also calculate current-voltage characteristics of a molecule - barrier - molecule junction. They show unusual temperature and voltage behavior which are experimentally verifiable at low temperatures.

cond-mat.str-el↗

arXiv2001

Orientational dependence of current through molecular films

We study the current through molecular films as a function of orientation of the molecules in the film with respect to electrodes. It may change by more than an order of magnitude, depending on the angle between the axis of the molecules and the normal to the electrode. This is a consequence of a strong directional character of $p$-orbitals that determines the conductance through the molecules. We demonstrate this result on an exactly solvable model, and present the calculations for two different experimentally accessible molecular films sandwiched between gold electrodes.

cond-mat.mtrl-sci↗

arXiv2001

Real-time correlation functions from imaginary-time evolution

The problem of calculating real-time correlation functions is formulated in terms of an imaginary-time partial differential equation. The latter is solved analytically for the perturbed harmonic oscillator and compared with the known exact result. The first order approximation for the short-time propagator is derived and used for numerical solution of the equation by a Monte Carlo integration. In general, the method provides a reformulation of the dynamic sign problem, and is applicable to any two-time correlation function including single-particle, density-density, current-current, spin-spin, and others. The prospects of extending the technique onto multi-dimensional problems are discussed.

cond-mat.stat-mech↗

arXiv1999

Band structure of the Jahn-Teller polaron from Quantum Monte Carlo

A path-integral representation is constructed for the Jahn-Teller polaron (JTP). It leads to a perturbation series that can be summed exactly by the diagrammatic Quantum Monte Carlo technique. The ground-state energy, effective mass, spectrum and density of states of the three-dimensional JTP are calculated with no systematic errors. The band structure of JTP interacting with dispersionless phonons, is found to be similar to that of the Holstein polaron. The mass of JTP increases exponentially with the coupling constant. At small phonon frequencies, the spectrum of JTP is flat at large momenta, which leads to a strongly distorted density of states with a massive peak at the top of the band.

cond-mat.str-el↗

arXiv1999

Ground-state dispersion and density of states from path-integral Monte Carlo. Application to the lattice polaron

A formula is derived that relates the ground-state dispersion of a many-body system with the end-to-end distribution of paths with open boundary conditions in imaginary time. The formula does not involve the energy estimator. It allows direct measurement of the ground-state dispersion by quantum Monte Carlo methods without analytical continuation or auxiliary fitting. The formula is applied to the lattice polaron problem. The exact polaron spectrum and density of states are calculated for several models in one, two, and three dimensions. In the adiabatic regime of the Holstein model, the polaron density of states deviates spectacularly from the free-particle shape.

cond-mat.str-el↗

arXiv1999

Pseudogap and photoemission spectra in the attractive Hubbard model

Angle-resolved photoemission spectra are calculated microscopically for the two-dimensional attractive Hubbard model. A system of self-consistent T-matrix equations are solved numerically in the real-time domain. The single-particle spectral function has a two-peak structure resulting from the presense of bound states. The spectral function is suppressed at the chemical potential, leading to a pseudogap-like behavior. At high temperatures and densities the pseudogap diminishes and finally disappears; these findings are similar to experimental observations for the cuprates.

cond-mat.str-el↗

arXiv1999

Mobile small polaron

Extending the Froehlich polaron problem to a discrete ionic lattice we study a polaronic state with a small radius of the wave function but a large size of the lattice distortion. We calculate the energy dispersion and the effective mass of the polaron with the 1/λperturbation theory and with the exact Monte Carlo method in the nonadiabatic and adiabatic regimes, respectively. The ``small'' Froehlich polaron is found to be lighter than the small Holstein polaron by one or more orders of magnitude.

cond-mat.str-el↗

arXiv1998

Density-Induced Breaking of Pairs in the Attractive Hubbard Model

A conserving T-matrix approximation is applied to the two-dimensional attractive Hubbard model in the low-density regime. A set of self-consistent equations is solved in the real-frequency domain to avoid the analytic continuation procedure. By tuning the chemical potential the particle density was varied in the limits 0.01 < n < 0.18. For the value of the attractive potential U=8t the binding energy of pairs monotonically decreases with increasing n, from its zero-density limit 2.3t and vanishes at a critical density n=0.19. A pairing-induced pseudogap in the single-particle density of states is found at low densities and temperatures.

cond-mat↗

arXiv1997

Polaron effective mass from Monte Carlo simulations

A new Monte Carlo algorithm for calculating polaron effective mass is proposed. It is based on the path-integral representation of a partial partition function with fixed total quasi-momentum. Phonon degrees of freedom are integrated out analytically resulting in a single-electron system with retarded self-interaction and open boundary conditions in imaginary time. The effective mass is inversely proportional to the covariance of total energy calculated on an electron trajectory and the square distance between ends of the trajectory. The method has no limitations on values of model parameters and on the size and dimensionality of the system although large statistics is required for stable numerical results. The method is tested on the one-dimensional Holstein model for which simulation results are presented.

cond-mat↗

arXiv1996

Frequency-dependent spin susceptibility in the two-dimensional Hubbard model

A Quantum Monte Carlo calculation of dynamical spin susceptibility in the half-filled 2D Hubbard model is presented for temperature $T=0.2t$ and an intermediate on-site repulsion $U=4t$. Using the singular value decomposition technique we succeed in analytically continuing the Matsubara Green's function into the real frequency domain and in deriving the spectral representation for the longitudinal and transverse spin susceptibility. The simulation results, while contradicting the random-phase approximation prediction of antiferromagnetic long-range order at this temperature, are in agreement with an extension of a self-consistent renormalization approach of Moriya. The static susceptibility calculated using this technique is qualitatively consistent with the $ω\rightarrow 0 $ simulation results.

cond-mat↗