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

Autor: Brunin G; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium., Miranda HPC; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium., Giantomassi M; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium., Royo M; Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain., Stengel M; Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain.; ICREA-Institució Catalana de Recerca i Estudis Avanćats, 08010 Barcelona, Spain., Verstraete MJ; NanoMat/Q-Mat/CESAM, Université de Liège (B5), B-4000 Liège, Belgium.; Catalan Institute of Nanoscience and Nanotechnology (ICN2), Campus UAB, 08193 Bellaterra, Spain., Gonze X; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium.; Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Nobel St. 3, 143026, Moscow, Russia., Rignanese GM; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium., Hautier G; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium.
Jazyk: angličtina
Zdroj: Physical review letters [Phys Rev Lett] 2020 Sep 25; Vol. 125 (13), pp. 136601.
DOI: 10.1103/PhysRevLett.125.136601
Abstrakt: 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.
Databáze: MEDLINE