Browsing Institutt for materialteknologi by Author "Dahliah, Diana"
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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, 2023)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 ...