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  4. Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions
 
research article

Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions

Ponce, Samuel
•
Royo, Miquel
•
Gibertini, Marco
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April 20, 2023
Physical Review Letters

Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By building on recent advances in the description of long-range electrostatics, we develop a general approach to the calculation of electronphonon couplings in two-dimensional materials. We show that the nonanalytic behavior of the electronphonon matrix elements depends on the Wannier gauge, but that a missing Berry connection restores invariance to quadrupolar order. We showcase these contributions in a MoS2 monolayer, calculating intrinsic drift and Hall mobilities with precise Wannier interpolations. We also find that the contributions of dynamical quadrupoles to the scattering potential are essential, and that their neglect leads to errors of 23% and 76% in the room-temperature electron and hole Hall mobilities, respectively.

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Type
research article
DOI
10.1103/PhysRevLett.130.166301
Web of Science ID

WOS:001155773200002

Author(s)
Ponce, Samuel
Royo, Miquel
Gibertini, Marco
Marzari, Nicola  
Stengel, Massimiliano
Date Issued

2023-04-20

Publisher

Amer Physical Soc

Published in
Physical Review Letters
Volume

130

Issue

16

Article Number

166301

Subjects

Physical Sciences

•

Molybdenum-Disulfide

•

Microscopic Theory

•

Transport

•

Mos2

•

Scattering

•

Phonons

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderGrant Number

Fonds de la Recherche Scientifique de Belgique (FRS-FNRS)

European Unions Horizon 2020 Research and Innovation Program under the Marie Sklodowska-Curie

839217

Swiss National Science Foundation

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Available on Infoscience
February 23, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/205469
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