Berlin 2015 – scientific programme

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O: Fachverband Oberflächenphysik

O 47: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale III

O 47.1: Invited Talk

Wednesday, March 18, 2015, 10:30–11:00, MA 004

Transport and excitations in biased nano-junctions: DFT-based simulations — •Mads Brandbyge — Dept. of Micro and Nanotechnology, DTU-Nanotech, and Center for Nanostructured Graphene (CNG) Technical University of Denmark, Build. 345 east, 2800 Kongens Lyngby, DENMARK

In nano-junctions the electronic current is forced through a bottle-neck down to the single molecular or atomic level. The highly non-equilibrium electronic system in such junctions results in various excitations such as phonons or plasmons. The phonon interaction directly yield signals in the current which can be probed in current-voltage spectroscopy, while the plasmon interaction can result in light emission which seems to be related to the current fluctuations/noise at finite frequency. The low frequency shot noise can provide information about the elastic transport channels and underlying spin-dependent electronic structure of the junctions. We will discuss how theory based on non-equilibrium Greens functions in combination with density functional theory or beyond, can be compared to experimental results, and provide important insights into excitations, the underlying transport channels, and electronic structure of the junctions. The electronic current will not only excite phonons. Energy non-conserving current-induced forces may control the resulting heat flow and heat distribution in the junctions, and in some cases lead to a break-down of the harmonic approximation.