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.
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