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

Jing Tao Lu, Rasmus Bjerregaard Christensen, Giuseppe Foti, Thomas Frederiksen, Tue Gunst, Mads Brandbyge

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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.
Original languageEnglish
Article number081405
JournalPhysical Review B
Volume89
Issue number8
Number of pages5
ISSN0163-1829
DOIs
Publication statusPublished - 2014

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©2014 American Physical Society

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