High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications
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 com...
| Main Authors: | , , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-05-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01015-6 |
| _version_ | 1797831952172056576 |
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| author | Danny Broberg Kyle Bystrom Shivani Srivastava Diana Dahliah Benjamin A. D. Williamson Leigh Weston David O. Scanlon Gian-Marco Rignanese Shyam Dwaraknath Joel Varley Kristin A. Persson Mark Asta Geoffroy Hautier |
| author_facet | Danny Broberg Kyle Bystrom Shivani Srivastava Diana Dahliah Benjamin A. D. Williamson Leigh Weston David O. Scanlon Gian-Marco Rignanese Shyam Dwaraknath Joel Varley Kristin A. Persson Mark Asta Geoffroy Hautier |
| author_sort | Danny Broberg |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-09T14:01:02Z |
| format | Article |
| id | doaj.art-5b94429270634a6abff3072a90556b10 |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-04-09T14:01:02Z |
| publishDate | 2023-05-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-5b94429270634a6abff3072a90556b102023-05-07T11:18:32ZengNature Portfolionpj Computational Materials2057-39602023-05-019111210.1038/s41524-023-01015-6High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applicationsDanny Broberg0Kyle Bystrom1Shivani Srivastava2Diana Dahliah3Benjamin A. D. Williamson4Leigh Weston5David O. Scanlon6Gian-Marco Rignanese7Shyam Dwaraknath8Joel Varley9Kristin A. Persson10Mark Asta11Geoffroy Hautier12Materials Sciences Division, Lawrence Berkeley National LaboratoryJohn A. Paulson School of Engineering and Applied Sciences, Harvard UniversityMaterials Sciences Division, Lawrence Berkeley National LaboratoryDepartment of Physics, An-Najah National UniversityDepartment of Materials Science and Engineering, NTNU Norwegian University of Science and TechnologyEnergy Technologies Area, Lawrence Berkeley National LaboratoryDepartment of Chemistry, University College LondonInstitute of Condensed Matter and Nanosciences, Université Catholique de LouvainMaterials Sciences Division, Lawrence Berkeley National LaboratoryLawrence Livermore National LaboratoryDepartment of Materials Science and Engineering, University of CaliforniaMaterials Sciences Division, Lawrence Berkeley National LaboratoryInstitute of Condensed Matter and Nanosciences, Université Catholique de LouvainAbstract 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.https://doi.org/10.1038/s41524-023-01015-6 |
| spellingShingle | Danny Broberg Kyle Bystrom Shivani Srivastava Diana Dahliah Benjamin A. D. Williamson Leigh Weston David O. Scanlon Gian-Marco Rignanese Shyam Dwaraknath Joel Varley Kristin A. Persson Mark Asta Geoffroy Hautier High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications npj Computational Materials |
| title | High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications |
| title_full | High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications |
| title_fullStr | High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications |
| title_full_unstemmed | High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications |
| title_short | High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications |
| title_sort | high throughput calculations of charged point defect properties with semi local density functional theory performance benchmarks for materials screening applications |
| url | https://doi.org/10.1038/s41524-023-01015-6 |
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