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.
|Citazione:||Giordano, L. (2013). Oxygen vacancies in oxides: nature, properties and challenges for DFT-based calculations. Intervento presentato a: Seminario, L'Aquila.|
|Carattere della pubblicazione:||Scientifica|
|Presenza di un coautore afferente ad Istituzioni straniere:||No|
|Titolo:||Oxygen vacancies in oxides: nature, properties and challenges for DFT-based calculations|
|Data di pubblicazione:||14-mar-2013|
|Nome del convegno:||Seminario|
|Appare nelle tipologie:||02 - Intervento a convegno|