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 a-posteriori corrections to more computationally intensive hybrid functional approaches. For applications DFT-based high-throughput computation for data-driven materials discovery, properties are interest, yet currently excluded available databases. This work presents a benchmark analysis automated, corrections, compared 245 “gold standard” previously published. We consider three different correction sets implemented in an automated workflow, evaluate the qualitative quantitative differences among four categories information: thermodynamic transition levels, formation energies, Fermi dopability limits. highlight information that be extracted based on DFT methods, while also demonstrating limits accuracy.