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Updated: Aug 20, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides
1Departamento Química Física and Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona i Parc Científic, C/Martí i Franquès 1, E-08028 Barcelona, Spain.
Abstract:
Oxygen vacancies in metal oxides are known to determine their chemistry and physics. The properties of neutral oxygen vacancies in metal oxides of increasing complexity (MgO, CaO, alpha-Al2O3, and ZnO) have been studied using density functional theory. Vacancy formation energies, vacancy-vacancy interaction, and the barriers for vacancy migration are determined and rationalized in terms of the ionicity, the Madelung potential, and lattice relaxation. It is found that the Madelung potential controls the oxygen vacancy properties of highly ionic oxides whereas a more complex picture arises for covalent ZnO.
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