相关论文: Contact Atomic Structure and Electron Transport Th…
Motivated by recent theoretical and experimental advances in quantum simulations using alkaline earth(AE) atoms, we put forward a proposal to detect the Kondo physics in a cold atomic system. It has been demonstrated that the intrinsic…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
Recent STM molecular break-junction experiments have revealed multiple series of peaks in the conductance histograms of alkanedithiols. To resolve a current controversy, we present here an in-depth study of charge transport properties of…
The role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born…
The role of electron-electron interaction in transport properties of open quantum dots is studied. The self-consistent full quantum mechanical magnetotransport calculations within the Hartree, Density Functional Theory and Thomas-Fermi…
The association process of Feshbach molecules is well described by a Landau-Zener (LZ) transition above the Fermi temperature, such that two-body physics dominates the dynamics. However, using $^6$Li atoms and the associated Feshbach…
The transport properties of a system of two interacting dots, one of them directly connected to the leads constituting a side-coupled configuration (SCD), are studied in the weak and strong tunnel-coupling limits. The conductance behavior…
The interplay between groups of water molecules and single-atom contacts, as reflected in the electrical conductances and mechanical forces of copper atomic junctions, is explored by means of first-principles theory and semi-empirical…
The effects of different contact geometries, bond dimerization, and gate voltage on quantum transport through a C$_{60}$ molecule are studied by the Landauer-B\"{u}ttiker formula based on the Green's function technique. It is shown that the…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
As a step towards a more realistic modeling of vibrations in single-molecule devices, we investigate the effects of charge-dependent vibrational frequencies and anharmonic potentials on electronic transport. For weak phonon relaxation, we…
We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes…
The transmission through a magnetic layer of correlated electrons sandwiched between non-interacting normal-metal leads is studied within model calculations. We consider the linear regime in the framework of the Meir-Wingreen formalism,…
We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
We investigate chemical bond formation and conductance in a molecular C60-junction under finite bias voltage using first-principles calculations based on density functional theory and nonequilibrium Green's functions (DFT-NEGF). At the…
We consider electrical transport through molecules with Heisenberg-coupled spins arranged in a ring structure in the presence of an easy-axis anisotropy. The molecules are coupled to two metallic leads and a gate. In the charged state of…
The zero bias conductance of quantum dots coupled to ferromagnetic leads is investigated. In the strong coupling regime, it is found that the conductance is a non-monotonic function of the angle between the magnetisation directions in the…
A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes.…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…