Dresden 2020 – scientific programme

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O: Fachverband Oberflächenphysik

O 79: Poster Session - Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interaction

O 79.3: Poster

Wednesday, March 18, 2020, 18:15–20:00, P2/EG

Electron-phonon interaction in hybrid inorganic/organic systems: implementation within the LAPW formalism — •Ignacio Gonzalez Oliva, Fabio Caruso, and Claudia Draxl — Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Germany

Electron-phonon interactions (EPI) are ubiquitous in condensed matter and manifest themselves in a wide range of physical phenomena, such as the temperature dependence of the electrical resistivity and the emergence of conventional superconductivity. While in the last decade computational tools to study EPI in crystalline solids from first principles have become accessible, their application to hybrid inorganic/organic systems (HIOS) and interfaces is still hindered by the high computational cost of EPI calculations. We are developing an effective first-principles approach to extend EPI calculations to HIOS. Considering the vibrational properties of the constituents, we include their effects in the electronic properties of the hybrid system. This approach is being implemented in the exciting code, a full-potential all-electron code based on the linearized augmented plane-wave plus local orbitals (LAPW + lo) method. We will present details on the implementation and first applications.