Related papers: Nonequilibrium transport in molecular junctions wi…
We revisit the problem of point-contact tunnel junctions involving one-dimensional superconductors and present a simple scheme for computing the full current-voltage characteristics within the framework of the non-equilibrium Keldysh Green…
We discuss the general transport properties of superconducting quantum point contacts. We show how these properties can be obtained from a microscopic model using nonequilibrium Green function techniques. For the case of a one-channel…
This paper gives an introduction to the Keldysh formalism, with emphasis on its usefulness in time-dependent density functional theory. In the first part we introduce the Keldysh contour and the one-particle Green function defined on this…
The work presents the extended theoretical model of the electrical conductance in non-magnetic and magnetic nano-size point contacts. The developed approach describes diffusive, quasi-ballistic, ballistic and quantum regimes of the…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
Employing a combination of a sign-free Monte Carlo approach and nonequilibrium Green's function techniques, we study nonequilibrium charge transport in a model heterostructure, where a two-dimensional spin-less Falicov-Kimball system is…
We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW's we compute the ballistic electronic and thermal transport properties on…
Multi-terminal transport setups allow to realize more complex measurements and functionalities (e.g., transistors) of nanoscale systems than the simple two-terminal arrangement. Here the steady-state density functional formalism (i-DFT) for…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
We study electronic transport through a quantum point contact, where the interaction between the electrons is approximated by a contact potential. Our numerical approach is based on the non-equilibrium Green function technique which is…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
At low temperatures when the phonon modes are effectively frozen, photon transport is the dominating mechanism of thermal relaxation in metallic systems. Starting from a microscopic many-body Hamiltonian, we develop a nonequilibrium Green's…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
In this paper we present theoretical studies of spin dependent transport in Fe/Cr/MgO/Fe tunnel junctions with non-collinear alignment of magnetizations of metallic layers comprising these MTJs. Calculations are performed with use of…
We describe an implementation of ab-initio methodology to compute inelastic shot noise signals due to electron-vibration scattering in nanoscale junctions. The method is based on the framework of non-equilibrium Keldysh Green's functions…
We investigate the effects of alternating voltage on nonequilibrium quantum systems with localised phonon modes. Nonequilibrium Green's functions are utilised, with electron-phonon coupling being considered with the $GD$ approximation…