Advanced Simulation of Conductance Histograms Validated through Channel-Sensitive Experiments on Indium Nanojunctions

Makk, P. and Visontai, D. and Oroszlany, L. and Manrique, David and Csonka, Sz and Cserti, J. and Halbritter, A. and Lambert, Colin (2011) Advanced Simulation of Conductance Histograms Validated through Channel-Sensitive Experiments on Indium Nanojunctions. Physical review letters, 107 (27). ISSN 0031-9007

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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.

Item Type:
Journal Article
Journal or Publication Title:
Physical review letters
Additional Information:
© 2011 American Physical Society
Uncontrolled Keywords:
/dk/atira/pure/researchoutput/libraryofcongress/qc
Subjects:
ID Code:
58031
Deposited By:
Deposited On:
31 Aug 2012 08:46
Refereed?:
Yes
Published?:
Published
Last Modified:
18 Oct 2020 00:52