Related papers: First-principles methodology for quantum transport…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
Utilization of electron transfer methods for description of quantum transport is popular due to simplicity of the formulation and its ability to account for basic physics of electron exchange between system and baths. At the same time,…
In this paper we have calculated electron transport coefficient in ballistic regime through a periodic dot sandwiched between uniform leads. We have calculated the Green's function (GF), density of states (Dos) and the coherent transmission…
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…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…
Recent breakthroughs in quantum-dot circuit-quantum-electrodynamics (circuit-QED) systems are important both from a fundamental perspective and from the point of view of quantum photonic devices. However, understanding the applications of…
Bosonization technique for one-dimensional fermions out of equilibrium is developed in the framework of the Keldysh action formalism. We first demonstrate how this approach is implemented for free fermions and for the problem of…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
We describe how to apply the recursive Green's function method to the computation of electronic transport properties of graphene sheets and nanoribbons in the linear response regime. This method allows for an amenable inclusion of several…
We study nonequilibrium charge transport in a double-barrier Josephson junction, including nonstationary phenomena, using the time-dependent quasiclassical Keldysh Green's function formalism. We supplement the kinetic equations by…
In this work we present a theoretical study of transport properties of a double crossbar junction composed by segments of graphene ribbons with different widths forming a graphene quantum dot structure. The systems are described by a…
We study the I-V characteristic of mesoscopic systems or Quantum dot attached of a pair of superconducting leads. Interaction effects in the quantum dot are considered through the charging energy of the quantum dot; the treatment of such…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…
We develop a consistent method for calculating non-equilibrium Green's functions for a nano-sized dot coupled to electron reservoirs by tunneling. The leads are generally at different chemical potentials (non-equilibrium), and the dot may…
Nonequilibrium electron transport through the Kondo impurity is investigated numerically for the system with twenty conduction-electron levels. The electron current under finite voltage drop is calculated in terms of the `conductance viewed…
In this paper we study analytically a one-dimensional model for a semiconductor-metal junction. We study the formation of Tamm states and how they evolve when the semi-infinite semiconductor and metal are coupled together. The non-linear…