Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids
Guillaume Brunin, Henrique Miranda, Matteo Giantomassi, Miquel Royo, Massimiliano Stengel, Matthieu J. Verstraete, Xavier Gonze, Gian‐Marco Rignanese, Geoffroy Hautier
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.
Topics & Concepts
PolarPhysicsPhononCondensed matter physicsSemiconductorFormalism (music)ElectronCoulombVertex (graph theory)Quantum mechanicsDiscrete mathematicsMusicalArtGraphMathematicsVisual artsQuantum and electron transport phenomenaSemiconductor materials and devicesSurface and Thin Film Phenomena