Related papers: Strong correlation effects in diatomic molecular e…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
A model for positron binding to polar molecules is considered by combining the dipole potential outside the molecule with a strongly repulsive core of a given radius. Using existing experimental data on binding energies leads to…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
Vibrational nonequilibrium effects in charge transport through single-molecule junctions are investigated. Focusing on molecular bridges with multiple electronic states, it is shown that electronic-vibrational coupling triggers a variety of…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
We investigate the zero-temperature phase diagram and spin-wave properties of a double exchange magnet with on-site Hubbard repulsion. It is shown that even within a simple Hartree -- Fock approach this interaction (which is often omitted…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
We analyze the phase transitions of an interacting electronic system weakly coupled to free-electron leads by considering its zero-bias conductance. This is expressed in terms of two effective impurity models for the cases with and without…
Heat production and dissipation induced by current flow in nanostructures is of primary importance to understand the stability of these systems. These effects have contributions from both electron-phonon and electron-electron interactions.…
The effect of a Zeeman magnetic field coupled to the spin of the electrons on the conducting properties of the disordered Hubbard model is studied. Using the Determinant Quantum Monte Carlo method, the temperature- and magnetic-field-…
Recently, the electron transport through a quasi-one dimensional (quasi-1D) electron gas was investigated experimentally as a function of the confining potential. We present a physical model for quantum ballistic transport of electrons…
We study electron propagation in a molecular lattice model. Each molecular site involves doubly degenerate electronic states coupled to doubly degenerate molecular vibration, leading to a so--called E-e type of Jahn-Teller Hamiltonian. For…
Generating efficient and highly spin-polarized currents through nanoscale junctions is essential in the field of nanoelectronics and spintronics. In this paper, using $ab$ $initio$ electron transport calculations, we predict highly…
Recent experimental progress in development of on-demand sources of electrons propagating along depleted quantum Hall edge channels has enabled creation and characterization of sufficiently compact single- and two-electron distributions…
The transmission through a magnetic layer of correlated electrons sandwiched between non-interacting normal-metal leads is studied within model calculations. We consider the linear regime in the framework of the Meir-Wingreen formalism,…
We perform self-consistent quantum transport calculations in open quantum dots taking into account the effect of electron interaction. We demonstrative that in the regime of the ultralow temperatures $2\pi k_BT\lesssim\Delta$ ($\Delta $…
We analyze changes of the electronic structure of a triangular molecule under the influence of an electric field (i.e., the Stark effect). The effects of the field are shown to be anisotropic and include both a linear and a nonlinear part.…