Berlin 2024 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 29: Poster II
MM 29.6: Poster
Dienstag, 19. März 2024, 17:00–19:00, Poster B
Electron-phonon interactions beyond DFT — •Aleksandr Poliukhin1 and Nicola Marzari1,2 — 1École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland — 2Paul Scherrer Institute, Villigen, Switzerland
Electron-phonon interactions are vital in understanding materials' properties, including electron mobility and superconductivity. Accurate modeling of these interactions can lead to innovative applications, from efficient electronic devices to new superconducting materials. However, the limitations of traditional DFT in correct predictions of electronic structure properties necessitate the exploration of beyond-DFT functionals.
This study focuses on developing the framework for calculating electron-phonon matrix elements with any beyond-DFT functional that could provide information about eigenvalues and eigenfunctions of effective Hamiltonians, using as example hybrid and Koopmans functionals. We show the effects of more accurate electronic-structure treatments on both electron-phonon couplings and mobilities.
Keywords: Koopmans functional; electron-phonon coupling; ab initio calculation of mobility