High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications
Broberg, Danny; Bystrom, Kyle; Srivastava, Shivani; Dahliah, Diana; Williamson, Benjamin Albert Dobson; Weston, Leigh; Scanlon, David O.; Rignanese, Gian-Marco; Dwaraknath, Shyam; Varley, Joel; Persson, Kristin A.; Asta, Mark; Hautier, Geoffroy
Peer reviewed, Journal article
Published version
Permanent lenke
https://hdl.handle.net/11250/3099561Utgivelsesdato
2023Metadata
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- Institutt for materialteknologi [2562]
- Publikasjoner fra CRIStin - NTNU [38672]
Sammendrag
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.