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First-principles calculations of oxygen octahedral distortions in LaAlO3/SrTiO3 (001) superlattices

Abstract

The size, shape and connectivity of oxide octahedron are essential for understanding and controlling the emergent functional properties of ABO3 perovskites. Using first-principles calculations, we systematically studied the oxygen octahedral rotation and deformation in LaAlO3/SrTiO3 (001) superlattices. Superlattices with electron- or hole-doped interfaces, or both, are compared. The results showed that there are at least three different types of oxygen octahedral distortions in these superlattices, which is more than had previously been reported in the literature. We demonstrate that interfacial oxygen octahedral coupling and hole-doping, in addition to epitaxial strain, are the key factors underlying the formation of multi-type oxygen octahedral rotations in these systems. We confirm that oxygen octahedral rotations and deformations play an essential role in insulator–metal transitions. Furthermore, to alleviate polar instability at the interfaces, polar distortions also occur in association with the oxygen octahedral deformation.

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Article information


Submitted
18 Nov 2019
Accepted
11 Feb 2020
First published
12 Feb 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

First-principles calculations of oxygen octahedral distortions in LaAlO3/SrTiO3 (001) superlattices

L. Wang, W. Pan, D. Han, W. Hu and D. Sun, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/C9CP06236J

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