Berlin 2018 – scientific programme
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O: Fachverband Oberflächenphysik
O 82: Poster Focus Session: Frontiers of Electronic-Structure Theory - Correlated Electron Materials
O 82.13: Poster
Wednesday, March 14, 2018, 18:15–20:30, Poster A
Calculating temperature-dependent resistivities in the KKR formalism: Implementation and application to simple metals — Carsten Eberhard Mahr, •Michael Czerner, and Christian Heiliger — Justus-Liebig-University, Giessen, Germany
Electron-phonon coupling is one of the main incoherent scattering mechanisms in a wide variety of crystalline material systems at room temperature and above. Therefore, it is necessary to incorporate those effects in any realistic calculations of electronic transport properties. To do so, we have recently reported [Phys. Rev. B 96, 165121 (2017)] an extension to our density functional theory (DFT) based Korringa-Kohn-Rostocker (KKR) Green’s function formalism code.
By approximating the Fröhlich-type interaction by a suitably wave-vector-averaged energy-dependent self-energy Σeph we are able to compute the dressed propagator G = Gref + Gref·(ΔV+Σeph)·G by solving Dyson’s equation, where Gref is the Green’s function of an arbitrary (though typically repulsive) reference system. The averaged self-energy is extracted from first principles electron linewidth calculations employing Quantum ESPRESSO and EPW.
We demonstrate the physical validity of the beforementioned calculational scheme for non-equilibrium properties by comparing evaluated temperature-dependent resistivities of copper and aluminum to experimental data. Further, technical details of the implementation in the KKR basis set are presented.