Berlin 2015 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
O: Fachverband Oberflächenphysik
O 67: Electronic Structure Theory: General, Method Development
O 67.1: Poster
Wednesday, March 18, 2015, 18:15–21:00, Poster A
Electron-phonon coupling in the KKR formalism — •Carsten Eberhard Mahr, Christian Franz, Marcel Giar, 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 adding a Fröhlich-type interaction to the Kohn-Sham Hamiltonian which corresponds to the previously calculated Green’s function Gee containing the electron-electron interaction in e.g. local density approximation (LDA), we can compute the dressed propagator through Dyson’s equation as G = Gee + Gee·Σeph·G. The self-energy Σeph is treated in Self-Consistent First Born Approximation (SCFBA), which may be obtained using a perturbative diagrammatic approach within Keldysh NEGF formalism.
We give transformed representations of the beforementioned relations and quantities for bulk calculations in the KKR ’basis’ set. Based thereupon, central formulas for non-equilibrium transport in our calculational scheme are presented.