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Title: First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
Author: Carrasco Rodríguez, Javier
López, Núria (López Alonso)
Illas i Riera, Francesc
Keywords: Òxids metàl·lics
Estructura electrònica
Propietats elèctriques
Metallic oxides
Electronic structure
Electric properties
Issue Date: 2004
Publisher: American Physical Society
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.
Note: Reproducció digital del document proporcionada per PROLA i
It is part of: Physical Review Letters, 2004, vol. 93, núm. 22, p. 225502-1-225502-4
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ISSN: 0031-9007
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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