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

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Advanced Simulation of Conductance Histograms Validated through Channel-Sensitive Experiments on Indium Nanojunctions. / Makk, P.; Visontai, D.; Oroszlany, L. et al.

In: Physical review letters, Vol. 107, No. 27, 276801, 28.12.2011.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Makk, P, Visontai, D, Oroszlany, L, Manrique, D, Csonka, S, Cserti, J, Halbritter, A & Lambert, C 2011, 'Advanced Simulation of Conductance Histograms Validated through Channel-Sensitive Experiments on Indium Nanojunctions', Physical review letters, vol. 107, no. 27, 276801. https://doi.org/10.1103/PhysRevLett.107.276801

APA

Makk, P., Visontai, D., Oroszlany, L., Manrique, D., Csonka, S., Cserti, J., Halbritter, A., & Lambert, C. (2011). Advanced Simulation of Conductance Histograms Validated through Channel-Sensitive Experiments on Indium Nanojunctions. Physical review letters, 107(27), [276801]. https://doi.org/10.1103/PhysRevLett.107.276801

Vancouver

Makk P, Visontai D, Oroszlany L, Manrique D, Csonka S, Cserti J et al. Advanced Simulation of Conductance Histograms Validated through Channel-Sensitive Experiments on Indium Nanojunctions. Physical review letters. 2011 Dec 28;107(27):276801. doi: 10.1103/PhysRevLett.107.276801

Author

Makk, P. ; Visontai, D. ; Oroszlany, L. et al. / Advanced Simulation of Conductance Histograms Validated through Channel-Sensitive Experiments on Indium Nanojunctions. In: Physical review letters. 2011 ; Vol. 107, No. 27.

Bibtex

@article{3e87bc3dcf8f42a8b5a5ad670b54b229,
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.",
author = "P. Makk and D. Visontai and L. Oroszlany and David Manrique and Sz Csonka and J. Cserti and A. Halbritter and Colin Lambert",
note = "{\textcopyright} 2011 American Physical Society",
year = "2011",
month = dec,
day = "28",
doi = "10.1103/PhysRevLett.107.276801",
language = "English",
volume = "107",
journal = "Physical review letters",
issn = "1079-7114",
publisher = "American Physical Society",
number = "27",

}

RIS

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 - 1079-7114

IS - 27

M1 - 276801

ER -