Ab Initio Predictions of Double-Layer TiO2-Terminated SrTiO3(001) Surface Reconstructions

Seyoung Cook, Laurence D. Marks*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Predicting oxide surface structures, and surface structures in general, is a significant science frontier. Herein, we demonstrate an Ising model approach combined with density-functional calculations to predict several SrTiO3(001) surface reconstructions. Constrained Ising tilings of TiO5 truncated octahedral units are used to construct the TiO2 adlayers of SrTiO3(001) surface reconstructions with TiO2 double-layer terminations for a given periodicity and composition. This method is used to re-examine the (√5 × √5)R26.6° reconstruction and to predict several (√10 × √10)R18.4° reconstructions. The surface structures and energies of the newly predicted reconstructions, along with consideration of the previously reported (√13 × √13)R33.7°, 3 × 3, and (√2 × √2)R45.0° reconstructions, indicate that the larger, more complex TiO2 double-layer SrTiO3(001) reconstructions with lower coverages of the TiO2 adlayer are made up of recurrent structural motifs represented by smaller, simpler reconstructions with higher coverages of the TiO2 adlayer. These results demonstrate a route forward for predicting oxide and other surface structures using a relatively simple computational approach.

Original languageEnglish (US)
Pages (from-to)21991-21997
Number of pages7
JournalJournal of Physical Chemistry C
Issue number38
StatePublished - Sep 27 2018

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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