Related papers: Quantum transport through polycyclic hydrocarbon m…
We describe microscopic theory for the quantum transport through finite interacting systems connected to noninteracting leads. It can be applied to small systems such as quantum dots, quantum wires, atomic chain, molecule, and so forth. The…
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…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
Thermoelectric effects in a quantum dot coupled to the source and drain charge reservoirs are explored using a nonequilibrium Green's functions formalism beyond the Hartree-Fock approximation. Thermal transport is analyzed within a linear…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
We explore electron transport properties in a quantum wire attached to two metallic electrodes. A simple tight-binding model is used to describe the system and the coupling of the wire to the electrodes (source and drain) is treated through…
Electronic transport is theoretically investigated in laterally confined semiconductor superlattices using the formalism of non-equilibrium Green's functions. The transport properties are calculated for nanowire superlattices of varying…
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…
The effect of dephasing on electron transport through a benzene molecule is carefully examined using a phenomenological model introduced by B\"{u}ttiker. Within a tight-binding framework all the calculations are performed based on the…
The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include…
Progress in manufacturing technology has allowed us to probe the behavior of devices on a smaller and faster scale than ever before. With increasing miniaturization, quantum effects come to dominate the transport properties of these…
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…
We derive a formula for the current through an interacting quantum dot coupled to two supercouducting leads, using the non-equilibrium Green's function formalism. It is shown that the formula takes an especially simple form, when the…
A first principle theory of charge transport in spatially inhomogeneous quantum systems composed of any finite number of particles and subject to weak electro-magnetic fields is developed. Simple analytical expressions for the linear…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
Spin-dependent electronic transport through a quantum dot side-coupled to two quantum dots and attached to ferromagnetic leads with collinear (parallel and antiparallel) magnetizations is analyzed theoretically. The intra-dot Coulomb…
We investigate multi-terminal quantum transport through single monocyclic aromatic annulene molecules, and their derivatives, using the nonequilibrium Green function approach in the self-consistent Hartree-Fock approximation. A new device…
We study electron transport through a quantum interferometer with side-coupled quantum dots. The interferometer, threaded by a magnetic flux $\phi$, is attached symmetrically to two semi-infinite one-dimensional metallic electrodes. The…