High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications
- Publication Type
- Original research
- Authors
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
- Title
- npj Computational Materials
- Publisher
- Nature Publishing Group UK
- Publisher Country
- United Kingdom
- Indexing
- Thomson Reuters
- Impact Factor
- 9.7
- Publication Type
- Both (Printed and Online)
- Volume
- 9
- Year
- 2023
- Pages
- 72