Advanced simulation of conductance histograms validated through channel-sensitive experiments on indium nanojunctions

P. Makk, D. Visontai, L. Oroszlány, D. Zs Manrique, Sz Csonka, J. Cserti, C. Lambert, A. Halbritter

Research output: Contribution to journalArticle

20 Citations (Scopus)

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.

Original languageEnglish
Article number276801
JournalPhysical review letters
Volume107
Issue number27
DOIs
Publication statusPublished - Dec 28 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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