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2004

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/13264

First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides

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http://dx.doi.org/10.1103/PhysRevLett.93.225502

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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Òxids metàl·lics, Estructura electrònica, Metalls, Propietats elèctriques

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Metallic oxides, Electronic structure, Metals, Electric properties

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Articles publicats en revistes (Ciència dels Materials i Química Física)

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CARRASCO RODRÍGUEZ, Javier, LÓPEZ, Núria (López Alonso) and ILLAS I RIERA, Francesc. First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides. Physical Review Letters. 2004. Vol. 93, num. 22, pags. 225502-1-225502-4. ISSN 0031-9007. [consulted: 12 of June of 2026]. Available at: https://hdl.handle.net/2445/13264

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