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Oxygen vacancy clustering and electron localization in oxygen-deficient SrTiO3: LDA+U study
- Oxygen vacancy clustering and electron localization in oxygen-deficient SrTiO3: LDA+U study
- Cuong D.D.; Lee B.; Choi K.M.; Ahn H.-S.; Han S.; Lee J.
- Ewha Authors
- Issue Date
- Journal Title
- Physical Review Letters
- Physical Review Letters vol. 98, no. 11
- SCI; SCIE; SCOPUS
- Document Type
- 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.
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