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arXiv 1602.03514cond-mat.mtrl-sci
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钛酸锶(110)表面重构向薄膜的转变

Transition from reconstruction towards thin film on the (110) surface of strontium titanate

Z. Wang, A. Loon, A. Subramanian, S. Gerhold, E. McDermott, J. A. Enterkin, M. Hieckel, B. C. Russell, R. J. Green, A. Moewes, J. Guo, P. Blaha, M. R. Castell, … 展开作者

Z. Wang, A. Loon, A. Subramanian, S. Gerhold, E. McDermott, J. A. Enterkin, M. Hieckel, B. C. Russell, R. J. Green, A. Moewes, J. Guo, P. Blaha, M. R. Castell, U. Diebold, L. D. Marks

摘要:

金属氧化物的表面通常被重构为具有与块体的简单终止显著不同的几何形状和组成。这样的结构也可以被视为外延在衬底上的外延膜。在这里,SrTiO 3(110)表面的重建研究结合扫描隧道显微镜,透射电子衍射和X射线吸收光谱,并与密度泛函理论计算分析。虽然SrTiO 3(110)总是以二氧化钛的覆盖层终止,但随着密度的增加,其结构从nx 1和2xn切换。同时,Ti原子的配位从角共享四面体的网络转变为具有八面体配位锶的桥接单元的边缘共享八面体的双层。从nx1到2xn重构的这种转变是从假晶稳定的四面体网络向八面体二氧化钛薄膜的转变,其中在表面处从八面体氧化锶单元消除应力。

英文摘要:

The surfaces of metal oxides often are reconstructed with a geometry and composition that is considerably different from a simple termination of the bulk. Such structures can also be viewed as ultrathin films, epitaxed on a substrate. Here, the reconstructions of the SrTiO3 (110) surface are studied combining scanning tunneling microscopy, transmission electron diffraction, and X-ray absorption spectroscopy, and analyzed with density functional theory calculations. While SrTiO3 (110) invariably terminates with an overlayer of titania, with increasing density its structure switches from nx1 and 2xn. At the same time the coordination of the Ti atoms changes from a network of corner-sharing tetrahedra to a double layer of edge-shared octahedra with bridging units of octahedrally coordinated strontium. This transition from the nx1 to 2xn reconstructions is a transition from a pseudomorphically stabilized tetrahedral network towards an octahedral titania thin film with stress-relief from octahedral strontia units at the surface.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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