4.6 Article

Revealing latent structural instabilities in perovskite ferroelectrics by layering and epitaxial strain: A first-principles study of Ruddlesden-Popper superlattices

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PHYSICAL REVIEW B
卷 78, 期 6, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.064107

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  1. [DE-AC02-06CH11357]

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Utilizing first-principles computational techniques, we have mapped out structural instabilities in the Ruddlesden-Popper homologous oxide superlattice families with a general chemical formula A(n-1)A(2)'TinO3n+1, A = Sr, Ba, and Pb (perovskite-type slab) and A' = Sr (rocksalt-type insert) for n = 1-5. Our calculations show that each superlattice family has a unique set of instability footprints, combining the ferroelectric, antiferroelectric, and antiferrodistortive types, and that the competition among the instabilities can be influenced by epitaxial strain and changing thickness of the perovskite-type slab, granting us wide flexibility to fine tune the properties of these materials for various device applications.

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