Berlin 2024 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 2: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods I

O 2.7: Vortrag

Montag, 18. März 2024, 12:00–12:15, HE 101

Phonon mediated superconductivity obtained by combining elphbolt and exciting — •Marten Pretorius, Sebastian Tillack, Ignacio Gonzalez Oliva, Pasquale Pavone, Nakib Haider Protik, and Claudia Draxl — Humboldt-Universität zu Berlin

We present an ab initio study of superconductors within the Migdal-Eliashberg formalism. Using the implementation of the full-potential all-electron density-functional theory package exciting [1], we construct compact real-space representations of the dynamical matrix, Hamiltonian, and the electron-phonon interaction matrix using density-functional perturbation theory and maximally-localized Wannier functions. These generated quantities are passed to the superconda app of the elphbolt [2] package, which solves the coupled Migdal-Eliashberg equations for the superconducting gap and the mass renormalization. We apply this workflow to selected materials.

[1] A. Gulans, et al., J. Phys.: Condens. Matter 26, 363202 (2014).
[2] N.H. Protik, et al., npj Comput. Mater. 8, 28 (2022).

Keywords: Superconductivity; Ab initio; electron-phonon; Migdal-Eliashberg