Point defects play a crucial role in determining the properties of oxide materials. Hence, the study of point defects is of fundamental importance in the design of microelectronic devices, optical fibers, sensors, transparent conductors, ferroelectrics, catalysts, etc. In particular, oxygen vacancies come into play in order to explain many peculiar properties of oxides, such as two-dimensional electron gas and chemical reactivity. Depending on the material, the nature and properties of oxygen vacancies can vary substantially, as evidenced for several cases of binary oxides presented. In the case of reducible oxides, the theoretical description is not straightforward, since standard DFT methods are not able to correctly reproduce electron localization. The nature of the oxygen vacancies also depends on the environment. For instance their stability depends on the material growth conditions. Moreover, the presence of a metal, adsorbed on the surface in form of nanoparticles or used as substrate, can change electronic properties of the defect.

Giordano, L. (2013). Oxygen vacancies in oxides: nature, properties and challenges for DFT-based calculations. Intervento presentato a: Seminario, L'Aquila.

Oxygen vacancies in oxides: nature, properties and challenges for DFT-based calculations

GIORDANO, LIVIA
2013

Abstract

Point defects play a crucial role in determining the properties of oxide materials. Hence, the study of point defects is of fundamental importance in the design of microelectronic devices, optical fibers, sensors, transparent conductors, ferroelectrics, catalysts, etc. In particular, oxygen vacancies come into play in order to explain many peculiar properties of oxides, such as two-dimensional electron gas and chemical reactivity. Depending on the material, the nature and properties of oxygen vacancies can vary substantially, as evidenced for several cases of binary oxides presented. In the case of reducible oxides, the theoretical description is not straightforward, since standard DFT methods are not able to correctly reproduce electron localization. The nature of the oxygen vacancies also depends on the environment. For instance their stability depends on the material growth conditions. Moreover, the presence of a metal, adsorbed on the surface in form of nanoparticles or used as substrate, can change electronic properties of the defect.
relazione (orale)
Oxides, defects, Density Functional Theory
English
Seminario
2013
14-mar-2013
none
Giordano, L. (2013). Oxygen vacancies in oxides: nature, properties and challenges for DFT-based calculations. Intervento presentato a: Seminario, L'Aquila.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/51285
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