Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-12-08
Phys. Rev. 84, 235428 (2011)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
Shorter version originally submitted to PRL (29 Sep 2011). This version accepted for publication in PRB
Scientific paper
Using non-equilibrium Green's functions, we derive a formula for the electron current through a lead-molecule-lead nanojunction where the interactions are not restricted to the central region, but are spread throughout the system, including the leads and the lead-molecule interfaces. The current expression consists of two sets of terms. The first set corresponds to a generalised Meir and Wingreen expression where the leads' self-energies are renormalised by the interactions crossing at the molecule-lead contacts. The second set corresponds to inelastic scattering events in the leads arising from any arbitrary interaction, including electron-electron and electron-phonon coupling, treated beyond mean-field approximations. Using different levels of approximation, we are able to recover well-known expressions for the current. We also analyse how practical calculations can be performed with our formalism by using the new concept of generalised embedding potentials.
Dash L. K.
Ness H.
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