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  4. Oxygen-vacancy driven electron localization and itinerancy in rutile-based TiO2
 
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Oxygen-vacancy driven electron localization and itinerancy in rutile-based TiO2

Publikationstyp
Journal Article
Date Issued
2017-05-30
Sprache
English
Author(s)
Lechermann, Frank  
Heckel, Wolfgang  
Kristanovski, Oleg  
Müller, Stefan  
Institut
Keramische Hochleistungswerkstoffe M-9  
TORE-URI
http://hdl.handle.net/11420/4155
Journal
Physical Review B - Condensed Matter and Materials Physics  
Volume
95
Issue
19
Article Number
195159
Citation
Physical Review B 19 (95): 195159 (2017)
Publisher DOI
10.1103/PhysRevB.95.195159
Scopus ID
2-s2.0-85024365424
Publisher
American Physical Society (APS)
Oxygen-deficient TiO2 in the rutile structure as well as the Ti3O5 Magnéli phase is investigated within the charge self-consistent combination of density functional theory with dynamical mean-field theory. It is shown that an isolated oxygen vacancy (VO) in titanium dioxide is not sufficient to metallize the system at low temperatures. In a semiconducting phase, an in-gap state is identified at IG∼-0.75eV in excellent agreement with experimental data. Bandlike impurity levels, resulting from a threefold VO-Ti coordination as well as entangled (t2g,eg) states, become localized due to site-dependent electronic correlations. Charge localization and strong orbital polarization occur in the VO-near Ti ions, the details of which can be modified by a variation of the correlated subspace. At higher oxygen vacancy concentration, a correlated metal is stabilized in the Magnéli phase. A VO-defect rutile structure of identical stoichiometry shows key differences in the orbital-resolved character and the spectral properties. Charge disproportionation is vital in the oxygen-deficient compounds, but obvious metal-insulator transitions driven or sustained by charge order are not identified.
DDC Class
530: Physik
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