Stephan Lany

TL;DR: The theoretical defect model for In(2)O(3) and ZnO finds that intrinsic acceptors have a high Delta H explaining high n-dopability, and the O vacancy V(O) has a metastable shallow state, explaining the paradoxical coexistence of coloration and conductivity.

TL;DR: In this paper, the authors compared the results of different gap-correction methods and concluded that to date there is no universal scheme for band gap correction in general defect systems, and they turn instead to classification of different types of defect behavior to provide guidelines on how the physically correct situation in an LDA defect calculation can be recovered.

TL;DR: In this article, the anion vacancies in II-VI and chalcopyrite semiconductors were identified as a class of intrinsic defects that can exhibit metastable behavior.

TL;DR: In this article, an approach based on GGA $+$ $U$ calculations, including the spin-orbit coupling, which involves fitted elemental-phase reference energies (FERE) and which significantly improves the error cancellation resulting in accurate values for the compound enthalpies of formation was presented.

TL;DR: In this article, a first-principle calculation of equilibrium nonstoichiometry and defect stability is proposed to explain why oxides are both $p$-type and naturally cation-deficient, whereas in other oxides (e.g., ZnO and MgO), they lead to localized, nonconductive states.