Article (Scientific journals)
Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles
Brunin, G.; Miranda, H. P. C.; Giantomassi, M. et al.
2020In Physical Review. B, 102 (9)
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Keywords :
Crystal symmetry; Electron mobility; Electron-phonon interactions; Electrons; Fourier transforms; Gallium arsenide; Gallium phosphide; Semiconducting gallium; Silicon compounds; Ab initio models; Brillouin zones; Computational costs; Filtering technique; Grid integration; Long-range potential; Matrix elements; Scattering potentials; III-V semiconductors
Abstract :
[en] 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. © 2020 American Physical Society.
Research center :
CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège
Disciplines :
Physics
Author, co-author :
Brunin, G.;  UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium
Miranda, H. P. C.;  UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium
Giantomassi, M.;  UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium
Royo, M.;  Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus Uab, Bellaterra, 08193, Spain
Stengel, M.;  Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus Uab, Bellaterra, 08193, Spain, ICREA-Institució Catalana de Recerca i Estudis Avancąts, Barcelona, 08010, Spain
Verstraete, Matthieu  ;  Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Gonze, X.;  UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium, Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Nobel St. 3, Moscow, 143026, Russian Federation
Rignanese, G.-M.;  UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium
Hautier, G.;  UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium
Language :
English
Title :
Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles
Publication date :
2020
Journal title :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Publisher :
American Physical Society
Volume :
102
Issue :
9
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif
Funders :
MAT2016-77100-C2-2-P, SEV-2015-0496; 1117545; Horizon 2020 Framework Programme, H2020: 724529; European Research Council, ERC; Fonds De La Recherche Scientifique - FNRS, FNRS: T.0103.19, T.0238.13, T.1071.15; Generalitat de Catalunya: 2017 SGR1506; Fédération Wallonie-Bruxelles; Horizon 2020; Ministerio de Economía, Industria y Competitividad, Gobierno de España, MINECO
CÉCI - Consortium des Équipements de Calcul Intensif [BE]
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