Oxygen vacancy clustering and electron localization in oxygen-deficient SrTiO(3): LDA + U study |
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Authors: | Cuong Do Duc Lee Bora Choi Kyeong Mi Ahn Hyo-Shin Han Seungwu Lee Jaichan |
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Institution: | School of Materials Science and Engineering, SungKyunKwan University, Suwon 440-746, Korea. |
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Abstract: | We find, using a local density approximation +Hubbard U method, that oxygen vacancies tend to cluster in a linear way in SrTiO(3), 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. |
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