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Oxygen vacancy clustering and electron localization in oxygen-deficient SrTiO3: LDA+U study

Title
Oxygen vacancy clustering and electron localization in oxygen-deficient SrTiO3: LDA+U study
Authors
Cuong D.D.Lee B.Choi K.M.Ahn H.-S.Han S.Lee J.
Ewha Authors
한승우
Issue Date
2007
Journal Title
Physical Review Letters
ISSN
0031-9007JCR Link
Citation
vol. 98, no. 11
Indexed
SCI; SCIE; SCOPUS WOS scopus
Abstract
We find, using a local density approximation +Hubbard U method, that oxygen vacancies tend to cluster in a linear way in SrTiO3, a prototypical perovskite oxide, accompanied by strong electron localization at the 3d state of the nearby Ti transition metal ion. The vacancy clustering and the associated electron localization lead to a profound impact on materials properties, e.g., the reduction in free-carrier densities, the appearance of characteristic optical spectra, and the decrease in vacancy mobility. The high stability against the vacancy migration also suggests the physical reality of the vacancy cluster. © 2007 The American Physical Society.
DOI
10.1103/PhysRevLett.98.115503
Appears in Collections:
자연과학대학 > 물리학전공 > Journal papers
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