Comment on “Oxygen Vacancy Ordering and Electron Localization in CeO 2 : Hybrid Functional Study”

GANDUGLIA-PIROVANO, M. VERÓNICA; MURGIDA, GUSTAVO E.; FERRARI, VALERIA; LLOIS, ANA MARÍA

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Año: 2017 vol. 121 p. 21080 - 21083

1932-7447

Han et al. have recently published an article on the ordering of oxygen vacancies and electron localization in bulk CeO 2 using density functional theory (DFT) with the Heyd−Scuseria−Ernzerhof (HSE06) functional. On the basis of their results, they concluded that oxygen vacancies tendto linearly order in the [111] CeO 2 direction with a weakened excess charge localization compared with the case of a single vacancy. Moreover, distinct vacancy-induced lattice relaxations were found to be crucial for the interpretation of their results.This Comment is written to prevent misconceptions regarding the localization of the excess charge and the associated lattice relaxations discussed in the work of Han et al.  that misses any citation to previous recent work on related subjects using the DFT+U approach with the Perdew−Becke−Ernzerhof (PBE) functional.