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Supercell size scaling of density functional theory formation energies of charged defects

This research was inspired by the “conundrum conundrum”, the unexplained dependence of oxygen diffusion in the ubiquitous oxide alumina. It identifies significant errors in all previous calculations of point defect formation energies in alumina, and introduces a more accurate approach to dealing with the problem of calculating their values. The work highlights the importance of the Fermi energy and impurity-defect interactions, and led to our current grants from Leverhulme and the Office of Naval Research to study diffusion, grain boundaries and their relation to oxide scale growth.