Single-layer TiO x reconstructions on SrTiO₃ (111): (√7 × √7)R19.1°, (√13 × √13)R13.9°, and related structures

Journal Article · Sat Sep 01 00:00:00 EDT 2018 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2018.04.011· OSTI ID:1435604

Andersen, Tassie K. ; Wang, Shuqiu; Castell, Martin R. ; Fong, Dillon D.; Marks, Laurence D.

The atomic structures of two reconstructions, (√7 × √7)R19.1° and (√13 × √13)R13.9°, on the SrTiO₃ (111) surface were determined using a combination of density functional theory and scanning tunneling microscopy data and simulations. The combination of these methods allows for potential surface structures to be generated and verified in the absence of diffraction data, providing another tool for solving surface reconstructions. These reconstructions belong to the same stoichiometric, nSrTiO₃ • mTiO₂, structural family made up of an interconnected, single layer of edge-sharing TiO₆ and TiO₅[] octahedra. This family is found to include the previously-solved (2 × 2)a reconstruction as its smallest unit-cell sized member and serves as a tool for better understanding and predicting the structure of other reconstructions of arbitrary surface unit-cell size on SrTiO₃ (111). This reconstruction family and the calculations of surface energies for different hypothesis structures also shed light on the structure of Schottky defects observed on these reconstructed SrTO₃ (111) surfaces.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division; National Science Foundation (NSF); Pittsburgh Supercomputing Center
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 1435604
• Journal Information: Surface Science, Vol. 675, Issue C; ISSN 0039-6028
• Publisher: Elsevier
• Country of Publication: United States
• Language: English