Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/33851

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Title
Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide
Author/Creator
Hossain, Faruque M.;  Murch, G. E.;  Sheppard, L.;  Nowotny, J.
Institution
The University of Newcastle. Faculty of Engineering & Built Environment, School of Engineering
Description
The electronic structure of rutile TiO₂ − x is studied using first-principles density functional theory (DFT) calculations. Nonstoichiometry in rutile TiO₂ due to defects in the form of oxygen vacancies leads to a considerable change in the electronic structure. In this paper, we calculate the band structure, density of states, and orbital energy distribution in a reduced (oxygen deficient) TiO₂ − x for different concentrations of oxygen vacancies (x). Energy levels are found to appear inside the forbidden energy region either as an isolated form of bands at different energy levels or merged with the conduction band depending on the value of x and the size of the super cells.
Relation
Solid State Ionics Vol. 178, Issue 5-6, p. 319-325
Publisher Link
http://dx.doi.org/10.1016/j.ssi.2006.12.015
Date
2007
Publisher
Elsevier
Keyword(s)
electronic structure;  titanium dioxide;  nonstoichiometry;  point defects
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/33851
Identifier
ISSN:0167-2738
Reviewed
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Subject
"Solid State Ionics"
 
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