Related papers: Current rectification in molecular junctions produ…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
We study transport properties for a quantum dot coupled to normal leads with a pseudogap density of states at zero temperature, using the second-order perturbation theory based on the Keldysh formalism. We clarify that the hybridization…
The transport properties of serially coupled quantum dots (SCQDs) embedded in a matrix connected to metallic electrodes are theoretically studied in the linear and nonlinear regimes. The current rectification and negative differential…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
In our theoretical study in which we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing Ru or Os metal complexes in two branches, which due to their…
We outline the qualitatively different physics behind charging-induced current asymmetries in molecular conductors operating in the weakly interacting self-consistent field (SCF) and the strongly interacting Coulomb Blockade (CB) regimes. A…
We investigate the origin of asymmetry in the measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry. We establish that such molecules can exhibit asymmetric I-V characteristics due to unequal…
Recently there has been paid much attention to phenomena caused by local anharmonic vibrations of the guest ions encapsulated in polyhedral cages of materials such as pyrochlore oxides, filled skutterdites and clathrates. We theoretically…
We studied charge transport phenomena through a core substituted naphthalenediimide (NDI) single-molecule junctions using the electrochemical STM-based break junction technique in combination with DFT calculations. The conductance switch…
We characterize the particle transport, particle loss, and nonequilibrium steady states in a dissipative one-dimensional lattice connected to reservoirs at both ends. The free-fermion reservoirs are fixed at different chemical potentials,…
Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
In transport calculations for molecular junctions based on density functional theory the choice of exchange and correlation functional may dramatically affect the results. In particular local and semi-local functionals tend to…
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…
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 present the first theoretical study of transport properties of Weyl semimetals with point defects. Focusing on a class of time-reversal symmetric Weyl lattice models, we show that dilute lattice vacancies induce a finite density of…
The time-dependent non-crossing approximation is used to study the transient current in a single electron transistor attached asymmetrically to two leads following a sudden change in the energy of the dot level. We show that for asymmetric…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
In this work we investigate the effects of the electron-electron interaction between a molecular junction and the metallic leads in time-dependent quantum transport. We employ the recently developed embedded Kadanoff-Baym method [Phys. Rev.…
Ab-initio simulations of quantum transport commonly focus on a central region which is considered to be connected to infinite, periodic leads through which the current flows. The electronic structure of these distant leads is normally…