Related papers: Effect of isomers on quantum transport through mol…
Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are governed by correlations contained within the density matrix. This is demonstrated…
Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…
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…
Transport through molecular magnets is studied in the regime of strong coupling to the leads. We consider a resonant-tunneling model where the electron spin in a quantum dot or molecule is coupled to an additional local, anisotropic spin…
We discuss the effect of quantum interference on transport through a quantum dot system. We introduce an indirect coherent coupling parameter alpha, which provides constructive/destructive interference in the transport current depending on…
Spin-polarized transport through a quantum dot strongly coupled to ferromagnetic electrodes with non-collinear magnetic moments is analyzed theoretically in terms of the non-equilibrium Green function formalism. Electrons in the dot are…
The quantum dot asymmetrically coupled to the external leads has been analysed theoretically by means of the equation of motion (EOM) technique and the non-crossing approximation (NCA). The system has been described by the single impurity…
We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green's function level, to systematically study impurity effects on the transmission…
We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photo-excitation. We find that the conductance…
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…
The electronic structure of two vertically coupled quantum dots containing two electrons is investigated in the presence of interdot tunneling. Our approach also includes the interdot exchange and we find that the tunneling is affected by…
We derive a master equation for the electron transport through molecular wires in the limit of strong Coulomb repulsion. This approach is applied to two typical situations: First, we study transport through an open conduction channel for…
We propose a tight-binding model to investigate electronic transport properties of single helical protein molecules incorporating both the helical symmetry and the possibility of multiple charge transfer pathways. Our study reveals that due…
In this paper we study transport properties of electrons on the two-dimensional honeycomb lattice. We consider a half-filled system in the vicinity of a symmetry-breaking transition from a semimetallic phase towards an insulating phase with…
Electronic transport through a two-level system driven by external electric field and coupled to (magnetic or non-magnetic) electron reservoirs is considered theoretically. The basic transport characteristics such as current and tunnel…
The interplay between interference effects and electron-electron interactions in electron transport through an interacting double quantum dot system is investigated using a hierarchical quantum master equation approach which becomes exact…
Molecular electronic devices are the upmost destiny of the miniaturization trend of electronic components. Although not yet reproducible on large scale, molecular devices are since recently subject of intense studies both experimentally and…
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…
Theoretical approaches of electronic transport in correlated molecules usually consider an extended molecule, which includes, in addition to the molecule itself, parts of electrodes. In the case where electron correlations remain confined…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…