Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles

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

19 Citations (Scopus)

Abstract

We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpolate the electron-phonon matrix elements, with the advantage that computations can be easily automated. Scattering potentials are interpolated on dense q meshes using Fourier transforms and ab initio models to describe the long-range potentials generated by dipoles and quadrupoles. To reduce significantly the computational cost, we take advantage of crystal symmetries and employ the linear tetrahedron method and double-grid integration schemes, in conjunction with filtering techniques in the Brillouin zone. We report results for the electron mobility in Si, GaAs, and GaP obtained with this new methodology.

Original languageEnglish
Article number094308
JournalPhysical Review B
Volume102
Issue number9
DOIs
Publication statusPublished - 21 Sep 2020

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