Regensburg 2016 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 67: Theory: General
O 67.4: Poster
Mittwoch, 9. März 2016, 18:15–20:30, Poster A
Implementation of electron-phonon coupling in the KKR formalism — •Carsten Eberhard Mahr, Michael Czerner, Christian Franz, and Christian Heiliger — Justus-Liebig-University, Giessen, Germany
Electron-phonon coupling is one of the main incoherent inelastic scattering mechanisms in a wide variety of crystalline material systems at room temperature. Therefore, it is necessary to incorporate those effects in any realistic calculation of thermoelectric properties. We do so by extending our density functional theory (DFT) based Korringa-Kohn-Rostocker (KKR) Green’s function formalism code.
By approximating the Fröhlich-type interaction with a self-energy Σeph = −iℏ/2τ we can compute the dressed propagator G by solving Dyson’s equation G = Gref + Gref·(ΔV+Σeph)·G, where Gref is an arbitrary (though typically repulsive) reference system. The electron-phonon scattering time τ may be extracted from e.g. electron linewidth calculations.
We present mathematical and implementational details of the beforementioned calculational scheme for non-equilibrium properties in the KKR basis set and discuss it’s physical validity by evaluating resistivity characteristics of simple transport systems.