Abstract
We have studied the atomic structure of [001]90°rotation twin walls in orthorhombic CaTiO3(symmetry Pbnm)at low temperature (10 K) and their effects on oxygen vacancies.The wall thickness was found to be 2.3 nm at T ≪ Tcand it was found that it is energetically favourable for such vacanciesto reside in the wall, particularly when bridging titania ions in the(001) plane. The binding energy of an oxygen vacancy in the wallwith respect to the bulk is calculated to be ≤ 1.2 eV.
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