Broberg, Danny;
Bystrom, Kyle;
Srivastava, Shivani;
Dahliah, Diana;
Williamson, Benjamin AD;
Weston, Leigh;
Scanlon, David O;
... Hautier, Geoffroy; + view all
(2023)
High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications.
npj Computational Materials
, 9
(1)
, Article 72. 10.1038/s41524-023-01015-6.
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Abstract
Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional approaches. For applications of DFT-based high-throughput computation for data-driven materials discovery, point defect properties are of interest, yet are currently excluded from available materials databases. This work presents a benchmark analysis of automated, semi-local point defect calculations with a-posteriori corrections, compared to 245 “gold standard” hybrid calculations previously published. We consider three different a-posteriori correction sets implemented in an automated workflow, and evaluate the qualitative and quantitative differences among four different categories of defect information: thermodynamic transition levels, formation energies, Fermi levels, and dopability limits. We highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods, while also demonstrating the limits of quantitative accuracy.
| Type: | Article |
|---|---|
| Title: | High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1038/s41524-023-01015-6 |
| Publisher version: | https://doi.org/10.1038/s41524-023-01015-6 |
| Language: | English |
| Additional information: | Open Access 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 http://creativecommons.org/licenses/by/4.0/. |
| Keywords: | Atomistic models, Computational methods, Electronic structure, Semiconductors |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10169703 |
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