arXiv subjects

Thomas Frederiksen

Publications and source records attributed to Thomas Frederiksen.

56 records · Page 4Linked to original sources

arXiv2004

Inelastic scattering and local heating in atomic gold wires

We present a method for including inelastic scattering in a first-principles density-functional computational scheme for molecular electronics. As an application, we study two geometries of four-atom gold wires corresponding to two different values of strain, and present results for nonlinear differential conductance vs. device bias. Our theory is in quantitative agreement with experimental results, and explains the experimentally observed mode selectivity. We also identify the signatures of phonon heating.

cond-mat.mes-hall↗

arXiv2004

Modeling of inelastic transport in one-dimensional metallic atomic wires

Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the numerical implementation which involves an iterative scheme to solve a set of coupled non-linear equations for the electronic Green's functions and the self-energies due to vibrations. To illustrate our method, we apply it to a one-dimensional single-orbital tight-binding description of the conducting electrons in atomic gold wires, and show that this simple model is able to capture most of the essential physics.

cond-mat.mes-hall↗