8 papers · 1 filter
Optimal transition states for polaron hopping transport without supercells
Vasilii Vasilchenko, Matteo Giantomassi, Samuel Poncé +1
Polaron formation localizes charge carriers and drives a crossover from band-like to hopping transport in materials. Hopping dynamics can be obtained from DFT supercell calculation…
Extraction of the self energy and Eliashberg function from angle resolved photoemission spectroscopy using the xARPES code
Thomas P. van Waas, Christophe Berthod, Jan Berges +3
Angle-resolved photoemission spectroscopy is a powerful experimental technique for studying anisotropic many-body interactions through the electron spectral function. Existing atte…
Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
Jae-Mo Lihm, Samuel Poncé
We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex…
Carrier mobilities and electron-phonon interactions beyond DFT
Aleksandr Poliukhin, Nicola Colonna, Francesco Libbi +2
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interac…
Variational first-principles approach to self-trapped polarons
Vasilii Vasilchenko, Matteo Giantomassi, Samuel Poncé +1
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into s…
Importance of Non-Adiabatic Effects on Kohn Anomalies in 1D metals
Enrico Marazzi, Samuel Poncé, Jean-Christophe Charlier +1
Kohn anomalies are kinks or dips in phonon dispersions which are pronounced in low-dimensional materials. We investigate the effects of non-adiabatic phonon self-energy on Kohn ano…