Sr vacancy segregation by heat treatment at SrTiO3 grain boundary
Sr vacancy segregation by heat treatment at SrTiO3 grain boundary
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DOI：
10.1063/1.2146051
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发表时间：
2005-12
影响因子：
4
通讯作者：
T. Mizoguchi;Y. Sato;J. Buban;K. Matsunaga;Takahisa Yamamoto;Y. Ikuhara
中科院分区：
文献类型：
--
作者：
T. Mizoguchi;Y. Sato;J. Buban;K. Matsunaga;Takahisa Yamamoto;Y. Ikuhara
采用电子能量损失近边结构（ELNES）和第一性原理能带结构计算相结合的方法，对SrTiO3晶界（GB）附近热处理产生的原生缺陷进行了识别。在OK ELNES的第2个峰附近，GB的主体和附近的光谱差异主要出现。光谱差异可以通过计算从第一近邻氧到Sr空位的理论OK ELNES来再现。结果表明，热处理后的Sr空位主要集中在GB附近。
Electron energy loss near-edge structures (ELNES) and first-principles band structure calculations were combined in order to identify native defects which are segregated by heat treatments at the vicinity of SrTiO3 grain boundary (GB). Spectral differences between the bulk and the vicinity of GB mainly appear around the second peak of OK ELNES. The spectral differences can be reproduced by calculating the theoretical OK ELNES from the first-nearest-neighbor oxygen to a Sr vacancy. It is therefore concluded that the Sr vacancies are concentrated in the vicinity of GB by the heat treatment.