相关论文: Current-induced energy barrier suppression for ele…
Solid-state nanopores have received substantial attention in the past years owing to their simplicity and potential applications expected in genomics, sensing, archival information storage, and computing. The underlying sensing technique 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…
The influence of local oxidation in silicon nanowires on hole transport, and hence the effect of varying the oxidation state of silicon atoms at the wire surface, is studied using density functional theory in conjunction with a Green's…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
An approach is presented for the atomistic study of phonon transport in real dielectric nanowires via Green functions. The formalism is applied to investigate the phonon flow through nanowires coated by an amorphous material. Examples for a…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
We analyse a picture of transport in which two large but finite charged electrodes discharge across a nanoscale junction. We identify a functional whose minimisation, within the space of all bound many-body wavefunctions, defines an…
Josephson currents are carried by sharp Andreev states within the superconducting energy gap. We theoretically study the electronic transport of a magnetically tunable nanoscale junction consisting of a quantum dot connected to two…
Energetics and quantized conductance in jellium modeled nanowires are investigated using the local density functional based shell correction method, extending our previous study of uniform in shape wires [C. Yannouleas and U. Landman, J.…
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism…
Quantum interference effects and decoherence mechanisms in single-molecule junctions are analyzed employing a nonequilibrium Green's function approach. Electrons tunneling through quasi-degenerate states of a nanoscale molecular junction…
We present an approach to calculate ballistic phonon transport that combines the atomistic Green's function (AGF) method with ab initio results. For the inter atomic potential we use the harmonic approach. The equilibrium positions of the…
The influence of local magnetic moment formation around three kinds of vacancies on the electron conduction through metallic single-wall carbon nanotubes is studied by use of the Landauer formalism within the coherent regime. The method is…
Casimir forces between charge-neutral bodies originate from quantum vacuum fluctuations of electromagnetic fields, which exhibit a critical dependence on material's electromagnetic properties. Over the years, in-situ modulation of…
Using a one-dimensional tight-binding Anderson model, we study a disordered nanowire in the presence of an external gate which can be used for depleting its carrier density (field effect transistor device configuration). In this first…
In this paper, we study the near-field radiative energy, linear-momentum, and angular-momentum transfer from a current-biased graphene to nanoparticles. The electric current through the graphene sheet induces nonequilibrium fluctuations,…
Shift current---a photocurrent induced by light irradiating noncentrosymmetric materials in the absence of any bias voltage or built-in electric field---is one of the mechanisms of the so-called bulk photovoltaic effect. It has been…
We investigate electronic and magnetic structures of the Mn chains supported on the CuN surface using first-principle LSDA and LDA+U calculations. The isotropic exchange integrals and anisotropic Dzyaloshinskii-Moriya interactions between…
Controlled breakdown has recently emerged as a highly appealing technique to fabricate solid-state nanopores for a wide range of biosensing applications. This technique relies on applying an electric field of approximately 0.6-1 V/nm across…
Using non-equilibrium Green's function formalism, we investigate nonlinear transport and charging effects of gated graphene nanoribbons (GNRs) with even number of zigzag chains. We find a negative differential resistance (NDR) over a wide…