The nature of a common defect in oxide materials, the oxygen vacancy, is analyzed from a theoretical point of view based on first principles density functional theory calculations. Different oxides with non-reducible and reducible character are compared to show that the electronic structure and the properties of this defect are strongly related to the kind of chemical bond present in the extended material. This also results in different formation energies of the defect, an aspect that directly affects the surface chemistry of these systems.
Pacchioni, G. (2015). Numerical simulations of defective structures: The nature of oxygen vacancy in non-reducible (MgO, SiO2, ZrO2) and reducible (TiO2, NiO, WO3) oxides. In J. Jupille, G. Thornton (a cura di), Defects at Oxide Surfaces (pp. 1-28). Springer Verlag [10.1007/978-3-319-14367-5_1].
Numerical simulations of defective structures: The nature of oxygen vacancy in non-reducible (MgO, SiO2, ZrO2) and reducible (TiO2, NiO, WO3) oxides
PACCHIONI, GIANFRANCO
2015
Abstract
The nature of a common defect in oxide materials, the oxygen vacancy, is analyzed from a theoretical point of view based on first principles density functional theory calculations. Different oxides with non-reducible and reducible character are compared to show that the electronic structure and the properties of this defect are strongly related to the kind of chemical bond present in the extended material. This also results in different formation energies of the defect, an aspect that directly affects the surface chemistry of these systems.
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