Rights statement: © 2011 American Physical Society
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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Advanced Simulation of Conductance Histograms Validated through Channel-Sensitive Experiments on Indium Nanojunctions
AU - Makk, P.
AU - Visontai, D.
AU - Oroszlany, L.
AU - Manrique, David
AU - Csonka, Sz
AU - Cserti, J.
AU - Halbritter, A.
AU - Lambert, Colin
N1 - © 2011 American Physical Society
PY - 2011/12/28
Y1 - 2011/12/28
N2 - 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.
AB - 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.
U2 - 10.1103/PhysRevLett.107.276801
DO - 10.1103/PhysRevLett.107.276801
M3 - Journal article
VL - 107
JO - Physical review letters
JF - Physical review letters
SN - 0031-9007
IS - 27
M1 - 276801
ER -