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Ab initio electron-defect interactions using Wannier functions

Lu, I-Te and Park, Jinsoo and Zhou, Jin-Jian and Bernardi, Marco (2020) Ab initio electron-defect interactions using Wannier functions. npj Computational Materials, 6 . Art. No. 17. ISSN 2057-3960. doi:10.1038/s41524-020-0284-y.

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Computing electron–defect (e–d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e–d interaction matrix elements. The interpolated matrix elements can accurately reproduce those computed directly without interpolation and the approach can significantly speed up calculations of e–d relaxation times and defect-limited charge transport. We show example calculations of neutral vacancy defects in silicon and copper, for which we compute the e–d relaxation times on fine uniform and random Brillouin zone grids (and for copper, directly on the Fermi surface), as well as the defect-limited resistivity at low temperature. Our interpolation approach opens doors for atomistic calculations of charge carrier dynamics in the presence of defects.

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Zhou, Jin-Jian0000-0002-1182-9186
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 30 October 2019; Accepted 19 February 2020; Published 12 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. was supported by the National Science Foundation under grant number ACI-1642443, which provided for code development, and CAREER-1750613, which provided for part of the theory development. J.P. acknowledges support by the Korea Foundation for Advanced Studies. Data availability: The data that support the findings of this study are available from the corresponding author upon reasonable request. Code availability: The code developed in this work will be released in the future at Author Contributions: I.-T.L. derived the equations, implemented the code, and carried out the numerical calculations. J.P. and J.-J.Z. contributed to developing the code. M.B. supervised the research. M.B. and I.-T.L. analyzed the results and wrote the manuscript. All authors edited the manuscript. The authors declare no competing interests.
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Air Force Office of Scientific Research (AFOSR)FA9550-18-1-0280
Korea Foundation for Advanced StudiesUNSPECIFIED
Subject Keywords:Applied physics; Atomistic models; Computational methods; Electronic properties and materials
Record Number:CaltechAUTHORS:20191125-093120756
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Official Citation:Lu, I., Park, J., Zhou, J. et al. Ab initio electron-defect interactions using Wannier functions. npj Comput Mater 6, 17 (2020).
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:100024
Deposited By: Tony Diaz
Deposited On:25 Nov 2019 17:42
Last Modified:16 Nov 2021 17:51

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