Angewandte Chemie International Edition, 51 (2012) 3418–3422
Repeating boundaries: The buried interfaces in artificial heterostructures produced by sequential deposition of nanosized units are critical to their properties. With density functional theory it was shown that in Y2O3:ZrO2 (YSZ) and SrTiO3 (STO) heterostructures reconstruction of the interfaces between the component units is required to access the most favorable structure (see picture).
Color versions of Figures 2 and 3 in the paper:
Figure 2. Structural diagrams of the heterostructures formed using A) Zr-terminated YSZ and TiO2-terminated SrTiO3, B) Zr-terminated YSZ and SrO-terminated SrTiO3, C) O2-terminated YSZ and TiO2-terminated SrTiO3, and D) O2-terminated YSZ and SrO-terminated SrTiO3. Each structure is viewed along one of the short lattice vectors. Ti atoms are at the center of the gray polyhedra, other atoms are colored as follows: Sr green, Zr light blue, Y pink, and O red. Open arrows indicate five-fold coordinated Zr atoms at the interfaces between the STO and YSZ components. Down arrows indicate OO bonds. A and C with TiO2-terminated SrTiO3 have non-octahedrally coordinated Ti.
Figure 3. Structural diagrams of the interfaces formed within an STO-YSZ heterostructure using a ZrO-terminated YSZ block (depicted in Figure S3 in the Supporting Information) and E: TiO2-terminated and F: SrO-terminated SrTiO3. To best display these two important structures, each structure is viewed along both of the two short lattice vectors, rather than just one. Ti atoms are at the center of the gray polyhedra, other atoms are colored as follows: Sr green, Zr light blue, Y pink, and O red.
Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Copies of the full text are available on request
