Regensburg 2022 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 10: Poster Session 1
MM 10.13: Poster
Monday, September 5, 2022, 18:00–20:00, P2
Towards an efficient formalism to calculate Electron-Phonon-coupling Self Energies and Transport properties from MD Simulation — •Markus Kremer1,2, Michael Czerner1,2, and Christian Heiliger1,2 — 1Institut für Theoretische Physik, Heinrich-Buff-Ring 16, 35392 Gießen, Germany — 2Zentrum für Materialforschung Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 16, 35392 Gießen, Germany
Calculating transport properties for finite temperature systems has been a concern of research for a long time, with the semiclassical Lowest-order-variational approximation to the Boltzmann-equation (LOVA) being the most commonly used. Recently it was presented that within the KKR formalism more accurate results can be obtained for some materials by using a quantum mechanical Landauer-Büttiker approach incorporating phase-breaking scattering.
Here we want to investigate the possibility of obtaining transport properties at finite temperatures by using a classical MD Simulation and carrying out a transport calculation in the KKR formalism of a certain amount of randomly picked MD screenshots. This procedure is repeated for different lengths of the device to verify that the cell shows ohmic behaviour and obtain its specific resistance. Afterwards we can map this specific resistance to a self-energy.