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Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles
Authors
G. Brunin
M. Giantomassi
+7 more
X. Gonze
G. Hautier
H. P. C. Miranda
G.-M. Rignanese
M. Royo
M. Stengel
Matthieu Verstraete
Publication date
1 January 2020
Publisher
'American Physical Society (APS)'
Doi
Cite
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. © 2020 American Physical Society
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Last time updated on 23/12/2021