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
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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