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首页> 外文期刊>Physical review, B. Condensed matter and materials physics >Structural and energetic properties of domains in PbTiO3/SrTiO3 superlattices from first principles
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Structural and energetic properties of domains in PbTiO3/SrTiO3 superlattices from first principles

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摘要

We report first-principles calculations, within the density functional theory, on the structural and energetic properties of 180° stripe domains in (PbTiO_3)n/(SrTiO_3)n superlattices. For the explored periodicities (n = 3 and 6), we find that the polydomain structures compete in energy with the monodomain phases. Our results suggest the progressive transition, as a function of n, from a strong to a weak electrostatic coupling regime between the SrTiO_3 and PbTiO_3 layers. Structurally, they display continuous rotation of polarization connecting 180° domains. A large offset between 11001 atomic rows across the domain wall and huge strain gradients are observed. The domain wall energy is very isotropic, depending very weakly on the stripe orientation.

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