1. High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications
- Author
-
Broberg, Danny, Bystrom, Kyle, Srivastava, Shivani, Dahliah, Diana, Williamson, Benjamin AD, Weston, Leigh, Scanlon, David O, Rignanese, Gian-Marco, Dwaraknath, Shyam, Varley, Joel, Persson, Kristin A, Asta, Mark, and Hautier, Geoffroy
- Subjects
Chemical Sciences ,Physical Chemistry ,MSD-General ,MSD-Materials Project ,Theoretical and computational chemistry ,Materials engineering ,Condensed matter physics - 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.
- Published
- 2023