Electron-Phonon beyond Fröhlich: 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, and Geoffroy Hautier
Phys. Rev. Lett. 125, 136601 – Published 21 September 2020
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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.

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  • Received 24 January 2020
  • Revised 14 May 2020
  • Accepted 20 August 2020

DOI:https://doi.org/10.1103/PhysRevLett.125.136601

© 2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Guillaume Brunin1, Henrique Pereira Coutada Miranda1, Matteo Giantomassi1, Miquel Royo2, Massimiliano Stengel2,3, Matthieu J. Verstraete4,5, Xavier Gonze1,6, Gian-Marco Rignanese1, and Geoffroy Hautier1,*

  • 1UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium
  • 2Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain
  • 3ICREA-Institució Catalana de Recerca i Estudis Avanćats, 08010 Barcelona, Spain
  • 4NanoMat/Q-Mat/CESAM, Université de Liège (B5), B-4000 Liège, Belgium
  • 5Catalan Institute of Nanoscience and Nanotechnology (ICN2), Campus UAB, 08193 Bellaterra, Spain
  • 6Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Nobel St. 3, 143026, Moscow, Russia

  • *Corresponding author. geoffroy.hautier@uclouvain.be

See Also

Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

Vatsal A. Jhalani, Jin-Jian Zhou, Jinsoo Park, Cyrus E. Dreyer, and Marco Bernardi
Phys. Rev. Lett. 125, 136602 (2020)

Long-range quadrupole electron-phonon interaction from first principles

Jinsoo Park, Jin-Jian Zhou, Vatsal A. Jhalani, Cyrus E. Dreyer, and Marco Bernardi
Phys. Rev. B 102, 125203 (2020)

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, and Geoffroy Hautier
Phys. Rev. B 102, 094308 (2020)

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Vol. 125, Iss. 13 — 25 September 2020

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