Many-body current formula and current conservation for non-equilibrium fully interacting nanojunctions

DOI10.1088/1751-8113/45/19/195301MaRDI QIDQ2890771zbMATH OpenOpenAlexFDO

Authors H. Ness, L. K. Dash

Publication date 12 June 2012

Published in Journal of Physics A: Mathematical and Theoretical (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1202.3393

zbMATH Keywords

transport theoryGreen function techniqueconcept of extended moleculeLandauer scattering formalismmolecular nanojunction

Mathematics Subject Classification ID

Irreversible thermodynamics, including Onsager-Machlup theory (82C35) Transport processes in time-dependent statistical mechanics (82C70) Statistical mechanics of nanostructures and nanoparticles (82D80)

Abstract: We consider the electron transport properties through fully interacting nanoscale junctions beyond the linear-response regime. We calculate the current flowing through an interacting region connected to two interacting leads, with interaction crossing at the left and right contacts, by using a non-equilibrium Green's functions (NEGF) technique. The total current at one interface (the left one for example) is made of several terms which can be regrouped into two sets. The first set corresponds to a very generalised Landauer-like current formula with physical quantities defined only in the interacting central region and with renormalised lead self-energies. The second set characterises inelastic scattering events occurring in the left lead. We show how this term can be negligible or even vanish due to the pseudo-equilibrium statistical properties of the lead in the thermodynamic limit. The expressions for the different Green's functions needed for practical calculations of the current are also provided. We determine the constraints imposed by the physical condition of current conservation. The corresponding equation imposed on the different self-energy quantities arising from the current conservation is derived. We discuss in detail its physical interpretation and its relation with previously derived expressions. Finally several important key features are discussed in relation to the implementation of our formalism for calculations of quantum transport in realistic systems.

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