Simulating bistable current-induced switching of metallic atomic contacts by electron-vibration scattering

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2023
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Physical Review B. American Physical Society (APS). 2023, 108(1), 014305. ISSN 2469-9950. eISSN 2469-9969. Available under: doi: 10.1103/physrevb.108.014305
Zusammenfassung

We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact creates a strong electronic nonequilibrium that excites vibrational modes by virtue of the electron-vibration coupling. Using density-functional theory (DFT) in combination with the Landauer-Büttiker theory for phase-coherent transport, expressed in terms of nonequilibrium Green's functions (NEGFs), we study the current-induced forces arising from this nonequilibrium and determine those vibrational modes which couple most strongly to the electronic system. For single-atom lead (Pb) contacts we show specific candidates for bistable switches, consisting of two similar atomic configurations with differing electric conductance. We identify vibrational modes that induce a transition between these configurations. Our results reveal a possible origin of bistable switching in atomic-size contacts through excitation of vibrations by inelastic electron scattering and underline the power of the combined DFT-NEGF approach and statistical mechanics analysis of a Langevin equation to overcome the timescale gap between atomic motion and rare switching events, allowing for an efficient exploration of the contacts' configurational phase space.

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530 Physik
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Electron-phonon coupling, Quantum transport, Resistive switching, Nanowires
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ISO 690RING, Markus, Fabian PAULY, Peter NIELABA, Elke SCHEER, 2023. Simulating bistable current-induced switching of metallic atomic contacts by electron-vibration scattering. In: Physical Review B. American Physical Society (APS). 2023, 108(1), 014305. ISSN 2469-9950. eISSN 2469-9969. Available under: doi: 10.1103/physrevb.108.014305
BibTex
@article{Ring2023-07-20Simul-67439,
  year={2023},
  doi={10.1103/physrevb.108.014305},
  title={Simulating bistable current-induced switching of metallic atomic contacts by electron-vibration scattering},
  number={1},
  volume={108},
  issn={2469-9950},
  journal={Physical Review B},
  author={Ring, Markus and Pauly, Fabian and Nielaba, Peter and Scheer, Elke},
  note={We gratefully acknowledge financial support by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Project No. 262725753 Article Number: 014305}
}
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    <dcterms:abstract>We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact creates a strong electronic nonequilibrium that excites vibrational modes by virtue of the electron-vibration coupling. Using density-functional theory (DFT) in combination with the Landauer-Büttiker theory for phase-coherent transport, expressed in terms of nonequilibrium Green's functions (NEGFs), we study the current-induced forces arising from this nonequilibrium and determine those vibrational modes which couple most strongly to the electronic system. For single-atom lead (Pb) contacts we show specific candidates for bistable switches, consisting of two similar atomic configurations with differing electric conductance. We identify vibrational modes that induce a transition between these configurations. Our results reveal a possible origin of bistable switching in atomic-size contacts through excitation of vibrations by inelastic electron scattering and underline the power of the combined DFT-NEGF approach and statistical mechanics analysis of a Langevin equation to overcome the timescale gap between atomic motion and rare switching events, allowing for an efficient exploration of the contacts' configurational phase space.</dcterms:abstract>
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We gratefully acknowledge financial support by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Project No. 262725753
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