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TiO2-rich reconstructions of SrTiO3(0 0 1): a theoretical study of structural patterns |
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| Authors: | Oliver Warschkow Mark Asta Kenneth R. Poeppelmeier Laurence D. Marks |
| Affiliation: | a School of Physics, The University of Sydney, NSW 2006, Australia b Department of Physics and Astronomy, Northwestern University, Evanston IL, USA c Department of Materials Science and Engineering, Northwestern University, Evanston IL, USA d Department of Chemistry, Northwestern University, Evanston IL, USA |
| Abstract: | We have recently reported structure solutions for the (2 × 1) and c(4 × 2) reconstructions of SrTiO3(0 0 1) based on high-resolution electron microscopy, direct methods analysis of diffraction data and density functional theory. Both reconstructions were found to be TiO2-rich and feature a single overlayer of TiO2 stoichiometry on top of a bulk-like TiO2 layer. Qualitatively, the two reconstruction geometries differ in the cation sub-lattice of the overlayer only, where Ti atoms occupy half of the fivefold cation sites. In the present work we use density functional theory to generate a number of variations of this structural motif in search of patterns of stability. We find a reliable predictor for the reconstruction energy in the ability of oxygen atoms to relax vertically out of the overlayer plane to minimize non-bonded oxygen-oxygen repulsions. Out-of-plane relaxation of oxygen atoms in turn is modulated by the number and relative position of coordinating Ti atoms, which yields simple empirical rules as to how cations are distributed in low energy reconstructions. |
| Keywords: | Surface structure, morphology, roughness, and topology Surface relaxation and reconstruction Oxygen Density functional calculations |
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