title: Advanced simulation of conductance histograms validated through channel-sensitive experiments on indium nanojunctions.
abstract: We demonstrate a self-contained methodology for predicting conductance histograms of atomic and molecular junctions. Fast classical molecular-dynamics simulations are combined with accurate density functional theory calculations predicting both quantum transport properties and molecular-dynamics force field parameters. The methodology is confronted with experiments on atomic-sized indium nanojunctions. Beside conductance histograms the distribution of individual channel transmission eigenvalues is also determined by fitting the superconducting subgap features in the I-V curves. The remarkable agreement in the evolution of the channel transmissions demonstrates that the simulated ruptures are able to reproduce a realistic statistical ensemble of contact configurations, whereas simulations on selected ideal geometries show strong deviations from the experimental observations.
authors.affiliation: Department of Physics, Budapest University of Technology, Budapest, Hungary.
authors.forename: P
authors.initials: P
authors.lastname: Makk
authors.forename: D
authors.initials: D
authors.lastname: Visontai
authors.forename: L
authors.initials: L
authors.lastname: Oroszlány
authors.forename: D Zs
authors.initials: DZ
authors.lastname: Manrique
authors.forename: Sz
authors.initials: S
authors.lastname: Csonka
authors.forename: J
authors.initials: J
authors.lastname: Cserti
authors.forename: C
authors.initials: C
authors.lastname: Lambert
authors.forename: A
authors.initials: A
authors.lastname: Halbritter