Electron-Phonon beyond Frohlich: Dynamical Quadrupoles in Polar and Covalent Solids: Dynamical Quadrupoles in Polar and Covalent Solids

Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi, Miquel Royo, Massimiliano Stengel, Matthieu J. Verstraete, Xavier Gonze, Gian Marco Rignanese, Geoffroy Hautier

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

Abstract

We include the treatment of quadrupolar fields beyond the Fröhlich interaction in the first-principles electron-phonon vertex in semiconductors. Such quadrupolar fields induce long-range interactions that have to be taken into account for accurate physical results. We apply our formalism to Si (nonpolar), GaAs, and GaP (polar) and demonstrate that electron mobilities show large errors if dynamical quadrupoles are not properly treated.

Original languageEnglish
Article number136601
JournalPhysical Review Letters
Volume125
Issue number13
DOIs
Publication statusPublished - 21 Sep 2020

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