Statistical analysis of electronic and phononic transport simulations of metallic atomic contacts

Möhrle, D.O.; Müller, Fabian; Matt, Manuel; Nielaba, Peter; Pauly, Fabian

Statistical analysis of electronic and phononic transport simulations of metallic atomic contacts

Dateien

Moehrle_2-1d75s1xbxqwm33.pdfGröße: 2.63 MBDownloads: 267

Datum

2019

Autor:innen

Möhrle, D.O.

Open Access-Veröffentlichung

Open Access Green

Sammlungen

Physik

Publikationstyp

Zeitschriftenartikel

Publikationsstatus

Published

Erschienen in

Physical Review B. 2019, 100(12), 125433. ISSN 2469-9950. eISSN 2469-9969. Available under: doi: 10.1103/PhysRevB.100.125433

Zusammenfassung

We adapt existing phonon heat transport methods to compute the phononic thermal conductance of metallic atomic contacts during a stretching process. Nonequilibrium molecular dynamics (NEMD) simulations are used to generate atomic configurations and to simultaneously determine the phononic thermal conductance. Combining the approach with established electronic structure calculations based on a tight-binding parameterization allows us to calculate in addition charge transport properties of each contact geometry within the Landauer-B"uttiker formalism. The method is computationally fast enough to perform a statistical analysis of many stretching events, and we apply it here to atomic junctions formed from three different metals, namely gold (Au), platinum (Pt) and aluminum (Al). The description of both phononic and electronic contributions to heat transport allows us to examine the validity of the Wiedemann-Franz law at the atomic scale. We find that it is well obeyed in the contact regime at room temperature for Au and Al as far as only electronic contributions are concerned, but deviations of up to 10% arise for Pt. If the total thermal conductance is studied, deviations of typically less than 10% arise for Au and Al, which can be traced back mainly to phononic contributions to the thermal conductance, while electronic and phononic contributions can add up to some 20% for single-atom contacts of Pt.

Fachgebiet (DDC)

530 Physik

Schlagwörter

Ballistic transport, Heat transfer, Phonons, Thermal properties, Landauer formula, Molecular dynamics, Tight-binding model

Zitieren

ISO 690

MÖHRLE, D.O., Fabian MÜLLER, Manuel MATT, Peter NIELABA, Fabian PAULY, 2019. Statistical analysis of electronic and phononic transport simulations of metallic atomic contacts. In: Physical Review B. 2019, 100(12), 125433. ISSN 2469-9950. eISSN 2469-9969. Available under: doi: 10.1103/PhysRevB.100.125433

BibTex

@article{Mohrle2019-07-19T08:24:01ZStati-47262,
  year={2019},
  doi={10.1103/PhysRevB.100.125433},
  title={Statistical analysis of electronic and phononic transport simulations of metallic atomic contacts},
  number={12},
  volume={100},
  issn={2469-9950},
  journal={Physical Review B},
  author={Möhrle, D.O. and Müller, Fabian and Matt, Manuel and Nielaba, Peter and Pauly, Fabian},
  note={Article Number: 125433}
}

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Universitätsbibliographie

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