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Título: | Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation |
Autor: | Lü, Jing-Tao; Christensen, Rasmus B.; Foti, Giuseppe CSIC ORCID; Frederiksen, Thomas; Gunst, Tue; Brandbyge, Mads | Fecha de publicación: | 2014 | Editor: | American Physical Society | Citación: | Physical Review B 89(8): 081405(R) (2014) | Resumen: | 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. © 2014 American Physical Society. | Versión del editor: | http://dx.doi.org/10.1103/PhysRevB.89.081405 | URI: | http://hdl.handle.net/10261/102784 | DOI: | 10.1103/PhysRevB.89.081405 | Identificadores: | doi: 10.1103/PhysRevB.89.081405 issn: 2469-9950 e-issn: 2469-9969 |
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inelastic vibration signals.pdf | 612,75 kB | Adobe PDF | Visualizar/Abrir |
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