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

doi:10.1103/PhysRevB.102.094308

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^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

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 language	English
Article number	094308
Journal	Physical Review B
Volume	102
Issue number	9
DOIs	https://doi.org/10.1103/PhysRevB.102.094308
Publication status	Published - 1 Sept 2020
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2020 American Physical Society.

Funding

G.B., G.-M.R., and G.H. acknowledge financial support from F.R.S.-FNRS. H.P.C.M. acknowledges financial support from F.R.S.-FNRS through the PDR Grants HTBaSE (T.1071.15). M.G., M.J.V., and X.G. acknowledge financial support from F.R.S.-FNRS through the PDR Grants AIXPHO (T.0238.13) and ALPS (T.0103.19). M.J.V. thanks FNRS and ULiege for a sabbatical grant in ICN2. M.S. and M.R. acknowledge the support of Ministerio de Economia, Industria y Competitividad (MINECO-Spain) through Grants No. MAT2016-77100-C2-2-P and No. SEV-2015-0496; of Generalitat de Catalunya (Grant No. 2017 SGR1506); and of the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant Agreement No. 724529). The present research benefited from computational resources made available on the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles, infrastructure funded by the Walloon Region under Grant Agreement No. 1117545.

Funders	Funder number
MINECO-Spain	SEV-2015-0496, MAT2016-77100-C2-2-P
Walloon Region	1117545
Horizon 2020 Framework Programme
European Research Council
Fonds De La Recherche Scientifique - FNRS	T.0103.19, T.1071.15, T.0238.13
Generalitat de Catalunya	2017 SGR1506
Fédération Wallonie-Bruxelles
Horizon 2020	724529
Ministerio de Economía, Industria y Competitividad, Gobierno de España

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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.",

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doi = "10.1103/PhysRevB.102.094308",

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AU - Brunin, Guillaume

AU - Miranda, Henrique Pereira Coutada

AU - Giantomassi, Matteo

AU - Royo, Miquel

AU - Stengel, Massimiliano

AU - Verstraete, Matthieu J.

AU - Gonze, Xavier

AU - Rignanese, Gian Marco

AU - Hautier, Geoffroy

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Y1 - 2020/9/1

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

Abstract

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