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The effects of oxygen vacancy (V-O) and epitaxial strain on the ferroelectric (FE) and antiferrodistortive (AFD) properties of the [001]-oriented PbTiO3/SrTiO3 1/1 superlattice are comprehensively studied using first-principles calculations. It is found that the oxygen vacancies form most easily when the superlattice in-plane lattice constant is between those of single-crystal PbTiO3 and SrTiO3. The polarization in the direction of the Ti-V-O-Ti chain is remarkably reduced due to the V-O-induced local tail-to-tail polarization patterns, and consequently, the V-O can pin the polarization to a certain direction. Moreover, the octahedral rotation or tilting around the direction of the Ti-V-O-Ti chain is also suppressed while the rotations along the other two orthogonal directions are enhanced. In both perfect and oxygen-deficient superlattices, the ferroelectric phase has lower energy when the octahedra rotate around the polar axis. These results suggest a promising way to mediate the FE and AFD properties in oxygen-deficient superlattices.

physical review. b, condensed matter and materials physics

Effects of strain and oxygen vacancies on the ferroelectric and antiferrodistortive distortions in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>PbTiO</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mo>/</mml:mo><mml:msub><mml:mi>SrTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>superlattice

Effects of strain and oxygen vacancies on the ferroelectric and antiferrodistortive distortions inPbTiO3/SrTiO3superlattice