Abstract
AbstractWe introduce in the many-body GW scheme the modulation of the screened Coulomb interaction W arising from the macroscopic dielectric response in the infrared. We derive expressions for the polaron binding energies, the renormalization of the effective masses and for the electron and hole relaxation times. Electron and hole mobilities are then obtained from the incorporation of appropriate scattering rules. Zinc-blende GaN and orthorhombic MAPbI3 are used as test beds finding fair agreement with results from rigorous electron-phonon coupling approaches. Although limited to polar phonons, our method has a negligible computational cost.
Funder
Fondazione Cariparo through grant Ricerca Scientifica di Eccellenza 2018 project SYNERGY.
Publisher
Springer Science and Business Media LLC
Subject
Computer Science Applications,Mechanics of Materials,General Materials Science,Modeling and Simulation
Reference55 articles.
1. Martin, R. M., D. M., C., Lucia, R. Interacting Electrons: Theory and Computational Approaches (Cambridge University Press, 2016).
2. Hedin, L. New method for calculating the one-particle green’s function with application to the electron-gas problem. Phys. Rev. 139, A796–A823 (1965).
3. Giustino, F. Electron-phonon interactions from first principles. Rev. Mod. Phys. 89, 015003 (2017).
4. Marzari, N. & Vanderbilt, D. Maximally localized generalized wannier functions for composite energy bands. Phys. Rev. B 56, 12847–12865 (1997).
5. Souza, I., Marzari, N. & Vanderbilt, D. Maximally localized wannier functions for entangled energy bands. Phys. Rev. B 65, 035109 (2001).