Abstract
Formation of charged (neutral) vacancies of bulk (surface) cubic-zrO(2) is calculated from density functional theory, and compared with available experiments. Relationships among vacancy formation energy, electron and element chemical potentials are established within a wide range of oxygen chemical potentials. The +2 (-2) oxygen (zirconium) vacancy is predicted stable near the valence (conduction) band edge of the bulk, and the neutral oxygen vacancy has the lowest formation energy on (1 0 0) O-terminated surface without exhibiting a defect state within the band gap. Therefore, manipulation of oxygen vacancy concentration becomes possible by optimizing growth surface and oxygen chemical potentials. (C) 2010 Elsevier B.V. All rights reserved.