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

被引：271

作者：

Cuong, Do Duc

Lee, Bora

Choi, Kyeong Mi

Ahn, Hyo-Shin

Han, Seungwu

Lee, Jaichan ^{[1
]}

机构：

[1] Sungkyunkwan Univ, Sch Mat Sci & Engn, Suwon 440746, South Korea

[2] Ewha Womans Univ, Dept Phys, Seoul 120750, South Korea

[3] Korea Inst Sci & Technol, Future Technol Res Div, Seoul 136791, South Korea

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 98卷 / 11期

关键词：

D O I：

10.1103/PhysRevLett.98.115503

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

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页数：4

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