Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles
(2020) Physical Review B — Vol. 102, n° 9, p. 94308 (2020)
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- Authors
Brunin, Guillaume 
Pereira Coutada Miranda, Henrique Royo, Miquel Hautier, Geoffroy
- 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.
- Affiliations
Citations
Brunin, G., Pereira Coutada Miranda, H., Giantomassi, M., Royo, M., Stengel, M., Verstraete, M. J., Gonze, X., Rignanese, G.-M., & Hautier, G. (2020). Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles. Physical Review B, 102(9), 94308. https://doi.org/10.1103/physrevb.102.094308 (Original work published 2020)