English

Overscreening-free electron-phonon interaction in realistic materials

Materials Science 2023-11-17 v3 Other Condensed Matter

Abstract

State-of-the-art model Hamiltonians, like Fr\"ohlich's, or density functional theory approaches to electron-phonon interaction suffer from a severe overscreening error. This is due to the incorrect treatment of the screening of the ionic potential. We derive a correct formulation of the electron-phonon interaction and demonstrate its validity by numerically implementing the new scheme in a paradigmatic material: MgB2_2, a system whose double-gap, low-TcT_c superconductivity depends on exceptionally high phonon linewidths. We find that the present treatment enhances the linewidths by 57%57 \% with respect to what has been previously reported for the anomalous E2gE_{2g} mode. We further discover that the A2uA_{2u} mode is also anomalous (its strong coupling being completely quenched by the overscreened expression). Our results deeply question methods based on state-of-the-art approaches and impact a wide range of fields such as thermal conductivity, phononic instabilities and non-equilibrium lattice dynamics.

Keywords

Cite

@article{arxiv.2105.09823,
  title  = {Overscreening-free electron-phonon interaction in realistic materials},
  author = {Fulvio Paleari and Andrea Marini},
  journal= {arXiv preprint arXiv:2105.09823},
  year   = {2023}
}

Comments

The present manuscript has been superseded by: arXiv:2211.02573. Author list has changed, and also the material and discussion presented

R2 v1 2026-06-24T02:18:27.754Z