SrTiO3双晶中缺钛位错的原子起源及其电子结构
Atomic Origin of Ti Deficient Dislocation in SrTiO3 Bicrystal and Their Electronic Structures
摘要：
钙钛矿型氧化物中的位错对它们的物理和化学性质有重要影响，而这些性质是由它们独特的原子环境决定的。利用球差校正扫描透射电子显微镜（Cs-STEM）和能谱仪对SrTiO 3（STO）10°小角度晶界位错结构进行了表征。与以往的研究不同，在位错核处观察到钛的缺乏而不是富集，这主要是由于Sr的替代和Ti的占位不足。在缺Ti位错核处还检测到氧空位和部分还原的Ti的存在。这些结果表明，即使位错具有相同的Burges矢量，它们的原子结构也可能有很大的不同。通过双晶工程实现位错和晶界元素的可控偏聚，对于设计具有新功能的器件具有重要意义。
英文摘要：
Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10° low-angle grain boundary of SrTiO3 (STO) is characterized by spherical aberration corrected scanning transmission electron microscopy (Cs-STEM) and spectroscopy. In contrast to previous studies, the deficiency instead of enrichment of titanium (Ti) is observed at the dislocation cores mainly due to the Sr substitution and under occupancy of Ti. The presence of oxygen vacancies and partially reduced Ti are also detected at the Ti deficient dislocations cores. These findings indicate the atomic structure of dislocations can be very different even they have the same Burges vectors. Controllable elemental segregation in the dislocations and grain boundaries via bicrystal engineering should be very useful for design of devices with novel functions.
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