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Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory

Lee, Nien-En and Zhou, Jin-Jian and Chen, Hsiao-Yi and Bernardi, Marco (2020) Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory. Nature Communications, 11 . Art. No. 1607. ISSN 2041-1723. PMCID PMC7105459. doi:10.1038/s41467-020-15339-0.

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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 electron-two-phonon (2ph) scattering rates. The derivations involve Matsubara sums of two-loop Feynman diagrams, and the numerical calculations are challenging as they involve Brillouin zone integrals over two crystal momenta and depend critically on the intermediate state lifetimes. Using Monte Carlo integration together with a self-consistent update of the intermediate state lifetimes, we compute and converge the 2ph scattering rates, and analyze their energy and temperature dependence. We apply our method to GaAs, a weakly polar semiconductor with dominant optical-mode long-range e–ph interactions. We find that the 2ph scattering rates are as large as nearly half the value of the one-phonon rates, and that including the 2ph processes is necessary to accurately predict the electron mobility in GaAs from first principles.

Item Type:Article
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URLURL TypeDescription CentralArticle
https://perturbo-code.github.ioRelated ItemCode
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:© 2020 The Author(s). This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit Received 11 April 2019; Accepted 02 March 2020; Published 30 March 2020. 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. Data availability: The data that support the findings of this study are available from the corresponding author upon reasonable request. Code availability: The code employed in this work, Perturbo, is available for download at The 2ph routines developed in this work are available from the corresponding author upon reasonable request. Author Contributions: M.B. conceived the research. N.-E.L. derived the analytic expressions, implemented the code and carried out the numerical calculations. J.-J.Z. helped with code development. H.-Y.C. helped deriving the equations. N.-E.L. and M.B. wrote the manuscript. All authors contributed to analyzing the results and editing the manuscript. The authors declare no competing interests.
Funding AgencyGrant Number
Air Force Office of Scientific Research (AFOSR)FA9550-18-1-0280
Department of Energy (DOE)DE-AC02-05CH11231
Subject Keywords:Computational methods; Electronic properties and materials; Electronic structure; Semiconductors
PubMed Central ID:PMC7105459
Record Number:CaltechAUTHORS:20200330-125817019
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Official Citation:Lee, N., Zhou, J., Chen, H. et al. Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory. Nat Commun 11, 1607 (2020).
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:102171
Deposited By: Tony Diaz
Deposited On:30 Mar 2020 20:28
Last Modified:11 Apr 2022 22:18

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