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Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation

Jing-Tao Lü, Rasmus B. Christensen, Giuseppe Foti, Thomas Frederiksen, Tue Gunst, and Mads Brandbyge
Phys. Rev. B 89, 081405(R) – Published 21 February 2014

Abstract

We extend the simple and efficient lowest order expansion (LOE) for inelastic electron tunneling spectroscopy (IETS) to include variations in the electronic structure on the scale of the vibration energies. This enables first-principles calculations of IETS line shapes for molecular junctions close to resonances and band edges. We demonstrate how this is relevant for the interpretation of experimental IETS using both a simple model and first-principles simulations.

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  • Received 24 December 2013
  • Revised 24 January 2014

DOI:https://doi.org/10.1103/PhysRevB.89.081405

©2014 American Physical Society

Authors & Affiliations

Jing-Tao Lü1,2, Rasmus B. Christensen2, Giuseppe Foti3,4, Thomas Frederiksen4,5, Tue Gunst2, and Mads Brandbyge2,*

  • 1School of Physics, Huazhong University of Science and Technology, Wuhan, China
  • 2Department of Micro- and Nanotechnology, Technical University of Denmark, Ørsteds Plads, Bldg. 345E, DK-2800 Kongens Lyngby, Denmark
  • 3Centro de Física de Materiales, Centro Mixto CSIC-UPV, Donostia-San Sebastián, Spain
  • 4Donostia International Physics Center (DIPC) – UPV/EHU, Donostia-San Sebastián, Spain
  • 5IKERBASQUE, Basque Foundation for Science, Bilbao, Spain

  • *mads.brandbyge@nanotech.dtu.dk

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Issue

Vol. 89, Iss. 8 — 15 February 2014

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