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First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
Carrasco Rodríguez, Javier; López, Núria (López Alonso); Illas i Riera, Francesc
Universitat de Barcelona
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.
Òxids metàl·lics
Estructura electrònica
Metalls
Propietats elèctriques
Metallic oxides
Electronic structure
Metals
Electric properties
(c) American Physical Society, 2004
Artículo
American Physical Society
         

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