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 ...