Berlin 2008 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 20: Electronic Properties II
MM 20.2: Vortrag
Dienstag, 26. Februar 2008, 10:30–10:45, H 0111
Transport through realistic junctions: Beyond DFT — •Frank Freimuth1, Daniel Wortmann1, Yuriy Mokrousov2, and Stefan Blügel1 — 1Institut für Festkörperforschung, Forschungszentrum Jülich, Germany — 2Institut für Angewandte Physik, Universität Hamburg
DFT-based ab initio methods have become the standard tools for the investigation of materials’ properties. However, the applicability of this method to electronic transport calculations is limited by the difficulties of describing excited states by ground state DFT. In this talk, we give an outline of how the local part of the Coulomb interaction may be taken into account via the self-energy in calculations describing electronic transport. Wannier functions constructed from the DFT Bloch states of the interface provide a localized set of basis functions adequate for the calculation of correlation effects using many-body techniques formulated for lattice systems. Our electronic transport method is based on the embedding technique, which provides a tool to calculate the Green function of the interface region of planar junctions suitable for application within ab initio studies of electronic transport. Our implementation of the embedding technique uses the full-potential linearized augmented plane-wave (FLAPW) method which does not make any approximations to the potential.