LAUSR

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...