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: Article

20 Citations (Scopus)


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
Issue number27
Publication statusPublished - dec. 28 2011


ASJC Scopus subject areas

  • Physics and Astronomy(all)

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