Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide

Title: Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide
Creator: Hossain, Faruque M.; Murch, G. E.; Sheppard, L.; Nowotny, J.
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
Publisher: Elsevier
Resource Type: journal article
Date: 2007
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.
Subject: electronic structure; titanium dioxide; nonstoichiometry; point defects
Identifier: http://hdl.handle.net/1959.13/33851
Identifier: uon:3313
Identifier: ISSN:0167-2738
Language: eng
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