High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

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...

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Bibliographic Details
Main Authors: 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
Format: Article
Language:English
Published: Nature Portfolio 2023-05-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-023-01015-6

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