相关论文: Charge-memory effect in a polaron model: equation-…

Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…

We calculate the effect of electron-vibration coupling on conduction through atomic gold wires, which was measured in the experiments of Agra\"it et al. [Phys. Rev. Lett. 88, 216803 (2002)]. The vibrational modes, the coupling constants,…

We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…

Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…

The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The…

We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…

The spin-incoherent regime of one-dimensional electrons has recently been explored using the Bethe ansatz and a bosonized path integral approach, revealing that the spin incoherence dramatically influences the correlations of charge…

In the present work, we theoretically analyze the steady-state thermoelectric transport through a single-molecule junction with a vibrating bridge. Thermally induced charge current in the system is explored using a nonequilibrium Green's…

Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…

The concept of magnetic polaron is analysed and developed to elucidate the nature of itinerant charge carrier states in magnetic semiconductors and similar complex magnetic materials. By contrasting the scattering and bound states of…

Various regimes of a charge motion along a chain in a constant electric field are investigated. This motion is simulated on the basis of the Holstein model. Earlier studies demonstrate a possibility of a uniform motion of a charge in a…

We consider a quantum dot, affected by a local vibrational mode and contacted to macroscopic leads, in the non-equilibrium steady-state regime. We apply a variational Lang-Firsov transformation and solve the equations of motion of the Green…

We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's Function formalism. Realistic device structures with an…

Various charge migration mechanisms in the DNA are studied within the framework of the Peyrard-Bishop-Holstein model which has been widely used to address charge dynamics in this macromolecule. To analyze these mechanisms we consider…

We use both a perturbative Green's function analysis and standard perturbative quantum mechanics to calculate the decrease in energy and the effective mass for an electron interacting with acoustic phonons. The interaction is between the…

The electron correlations in narrow energy bands are examined in framework of the Hubbard model. The single-particle Green function and energy spectrum are obtained in paramagnetic state at half-filling by means of new two-pole…

A charge motion in an electric field in a Holstein molecular chain is modeled in the absence of dissipation. It is shown that in a weak electric field a Holstein polaron moves uniformly experiencing small oscillations of its shape. These…

We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…

We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the…

Electron coupling to intra- and inter-molecular vibrational modes is investigated in models appropriate to single crystal organic semiconductors, such as oligoacenes. Focus is on spectral and transport properties of these systems beyond…