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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

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 APW + lo density functional theory minimizations and simulations. These reconstructions belong to the same structural family made up of an interconnected, single layer of edge-sharing TiO6 and TiO5 octahedra. This family of reconstructions between 0.5 and 1.5 excess TiO2 representing the lowest-reported TiO2 coverages for reconstructions on this surface. This family is found to include the previously-solved (2 × 2)a reconstruction. They all follow a simple rule for surface composition, which 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.

Original languageEnglish (US)
Pages (from-to)36-41
Number of pages6
JournalSurface Science
Volume675
DOIs
StatePublished - Sep 2018

Keywords

  • DFT
  • Oxide surfaces
  • Polar oxide surfaces
  • Strontium titanate
  • Surface defects
  • Surface structure

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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