Extraction of the self energy and Eliashberg function from angle resolved photoemission spectroscopy using the \textsc{xARPES} code
Creators
- 1. European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des Étoiles 8, 1348 Louvain-la-Neuve, Belgium
- 2. Department of Quantum Matter Physics, University of Geneva, 1211 Geneva, Switzerland
- 3. U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, 28359 Bremen, Germany
- 4. Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
- 5. Laboratory for Materials Simulations, Paul Scherrer Institut (PSI), 5232 Villigen, Switzerland
- 6. Institut de Physique, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
- 7. Center for Photon Science, Paul Scherrer Institut (PSI), 5232 Villigen, Switzerland
- 8. WEL Research Institute, Avenue Pasteur 6, 1300 Wavre, Belgium
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Description
Angle-resolved photoemission spectroscopy is a powerful experimental technique for studying anisotropic many-body interactions through the electron spectral function. Existing attempts to decompose the spectral function into non-interacting dispersions and electron-phonon, electron-electron, and electron-impurity self-energies rely on linearization of the bands and manual assignment of self-energy magnitudes. Here, we show how self-energies can be extracted consistently for curved dispersions. We extend the maximum-entropy method to Eliashberg-function extraction with Bayesian inference, optimizing the parameters describing the dispersions and the magnitudes of electron-electron and electron-impurity interactions. We compare these novel methodologies with state-of-the-art approaches on model data, then demonstrate their applicability with two high-quality experimental data sets. With the first set, we identify the phonon modes of a two-dimensional electron liquid on TiO2-terminated SrTiO3. With the second set, we obtain unprecedented agreement between two Eliashberg functions of Li-doped graphene extracted from separate dispersions. We release these functionalities in the novel Python code xARPES.
This submission contains all the files and scripts needed to generate the figures and tables of the \textsc{xARPES} paper.
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References
Website (Documentation of xARPES.) xARPES Documentation
Preprint T.P. van Waas, J. Berges, C. Berthod, N. Marzari, J.H. Dil, S. Poncé, arxiv:2508.13845
Website PyPI xARPES repository
Website Conda Forge xARPES repository