CeO 2 using density functional theory within the GGA+ U approximation. All possible defect
charge states were considered, and also polarons Ce Ce′ and associates of polarons with
oxygen vacancies:(VO··− Ce Ce′)· and (Ce Ce′− VO··− Ce Ce′)×. From the individual
defect energies, we extracted Schottky, Frenkel, and anti-Frenkel energies: we find that anti-
Frenkel disorder has the lowest energy in ceria. Energies for the reduction and the hydration …