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Next-to-Leading Order Ab Initio Electron-Phonon Scattering

Lee, Nien-En and Zhou, Jin-Jian and Chen, Hsiao-Yi and Bernardi, Marco (2019) Next-to-Leading Order Ab Initio Electron-Phonon Scattering. . (Unpublished)

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Electron-phonon (e-ph) interactions are usually treated in the lowest order of perturbation theory. Here we derive next-to-leading order e-ph interactions, and compute from first principles the associated two-phonon e-ph scattering rates. The derivation involves Matsubara sums of the relevant two-loop Feynman diagrams, and the numerical calculations are challenging since they involve Brillouin zone integrals over two crystal momenta and depend critically on the intermediate state lifetimes. Using random grids and Monte Carlo integration, together with a self-consistent update of the intermediate state lifetimes, we compute and converge the two-phonon scattering rates, using GaAs as a case study. For the longitudinal optical phonon in GaAs, we find that the two-phonon scattering rates are as large as nearly half the value of the leading-order rates. The energy and temperature dependence of the two-phonon processes are analyzed. We show that including the two-phonon processes is important to accurately predicting the electron mobility in GaAs.

Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription Paper
Lee, Nien-En0000-0002-3172-7750
Zhou, Jin-Jian0000-0002-1182-9186
Chen, Hsiao-Yi0000-0003-1962-5767
Bernardi, Marco0000-0001-7289-9666
Additional Information:This work was supported by the Air Force Office of Scientific Research through the Young Investigator Program Grant FA9550-18-1-0280. J.-J. Z. and H.-Y. C. were supported by the National Science Foundation under Grant No. ACI-1642443, which provided for code development. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
Funding AgencyGrant Number
Air Force Office of Scientific Research (AFOSR)FA9550-18-1-0280
Department of Energy (DOE)DE-AC02-05CH11231
Record Number:CaltechAUTHORS:20190513-080918730
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:95418
Deposited By: Tony Diaz
Deposited On:13 May 2019 16:31
Last Modified:11 Apr 2022 22:18

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