Unified description of inelastic propensity rules for electron transport through nanoscale junctions.

Phys Rev Lett

Division of Physics, School of Pure and Applied Natural Science, University of Kalmar, 391 82 Kalmar, Sweden.

Published: June 2008

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.

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http://dx.doi.org/10.1103/PhysRevLett.100.226604DOI Listing

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