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자연과학대학
물리학전공
Journal papers
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First-principles study of point defects in rutile Ti O2-x
Title
First-principles study of point defects in rutile Ti O2-x
Authors
Cho E.
;
Han S.
;
Ahn H.-S.
;
Lee K.-R.
;
Kim S.K.
;
Hwang C.S.
Ewha Authors
한승우
SCOPUS Author ID
한승우
Issue Date
2006
Journal Title
Physical Review B - Condensed Matter and Materials Physics
ISSN
1098-0121
Citation
Physical Review B - Condensed Matter and Materials Physics vol. 73, no. 19
Indexed
SCI; SCIE; SCOPUS
Document Type
Article
Abstract
We report our first-principles results on point defects in Ti O2 in the rutile phase. Both the oxygen vacancy and titanium interstitial are considered. The size effect of the supercell has been examined and the localized state associated with the oxygen vacancy turns out to be sensitive to the supercell size. We find that the oxygen vacancy does not give rise to a defect level within the energy gap while the titanium interstitial creates a localized state 0.2 eV below the conduction edge that can be related to the infrared absorption data. The charge accumulation around the oxygen vacancy is attributed to polarization of valence bands. © 2006 The American Physical Society.
DOI
10.1103/PhysRevB.73.193202
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