期刊
PHYSICAL REVIEW LETTERS
卷 98, 期 11, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.98.115503
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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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