We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmetries in play, and hence to obtain the so-called propensity rules for the studied systems. We show that only a few scattering states-namely those belonging to the most transmitting eigenchannels-need to be considered for a complete description of the electron transport. We apply the method on first-principles calculations of four different systems and obtain the propensity rules in each case.
Bibliographical noteCopyright 2008 American Physical Society
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Paulsson, M., Frederiksen, T., Ueba, H., Lorente, N., & Brandbyge, M. (2008). Unified description of inelastic propensity rules for electron transport through nanoscale junctions. Physical Review Letters, 100(22), 226604. https://doi.org/10.1103/PhysRevLett.100.226604