Related papers: Current-induced atomic motion, structural instabil…
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…
We study the ac charge and -spin transport through an orbital of a magnetic molecule with spin precessing in a constant magnetic field. We assume that the source and drain contacts have time-dependent chemical potentials. We employ the…
A new approach to calculating current-induced forces in charge transport through nanosystems is introduced. Starting from the fully quantum mechanical hierarchical equations of motion formalism, a timescale separation between electronic and…
In contrast to the static operations of conventional semiconductor devices, the dynamic conformational freedom in molecular devices opens up the possibility of using molecules as new types of devices such as a molecular conformational…
We theoretically analyzed inelastic effects in the electron transport through molecular junctions originating from electron-vibron interactions. The molecular bridge was simulated by a periodic chain of identical interacting hydrogen-like…
We present an efficient method for evaluating current-induced forces in nanoscale junctions, which naturally integrates into the non-equilibrium Green's function formalism implemented within density functional theory. This allows us to…
We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…
We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al…
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…
Experimental studies on single-molecule junctions are typically in need of a simple theoretical approach that can reproduce or be fitted to experimentally measured transport data. In this context, the single-level variant of the Landauer…
{Analytical equations like Richardson-Dushman's or Shockley's provided a general, if simplified conceptual background, which was widely accepted in conventional electronics and made a fundamental contribution to advances in the field. In…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
Electron transfer processes at molecule-semiconductor interfaces involve a complex mixture of thermionic, tunneling and hopping events. Traditionally these processes have been modeled in a piece-meal fashion, relying on phenomenological…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
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.…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
We present general first principles derivation of expression for current-induced forces. The expression is applicable in non-equilibrium molecular systems with arbitrary intra-molecular interactions and for any electron-nuclei coupling. It…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
A new method for investigating the dynamics of atomic magnetic moments in current-carrying magnetic point contacts under bias is presented. This combines the non-equilibrium Green's function (NEGF) method for evaluating the current and the…