English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We describe a first-principles method for calculating electronic structure,vibrational modes and frequencies, electron-phonon couplings, and inelasticelectron transport properties of an atomic-scale device bridging two metalliccontacts under nonequilibrium conditions. The method extends thedensity-functional codes SIESTA and TranSIESTA that use atomic basis sets. Theinelastic conductance characteristics are calculated using the nonequilibriumGreen's function formalism, and the electron-phonon interaction is addressedwith perturbation theory up to the level of the self-consistent Bornapproximation. While these calculations often are computationally demanding, weshow how they can be approximated by a simple and efficient lowest orderexpansion. Our method also addresses effects of energy dissipation and localheating of the junction via detailed calculations of the power flow. Wedemonstrate the developed procedures by considering inelastic transport throughatomic gold wires of various lengths, thereby extending the results presentedin [Frederiksen et al., Phys. Rev. Lett. 93, 256601 (2004)]. To illustrate thatthe method applies more generally to molecular devices, we also calculate theinelastic current through different hydrocarbon molecules between goldelectrodes. Both for the wires and the molecules our theory is in quantitativeagreement with experiments, and characterizes the system-specific modeselectivity and local heating.Comment: 24 pages, 17 figure

Inelastic transport theory from first principles: Methodology and application to nanoscale devices