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Structural and energetic properties of domains in PbTiO 3/ SrTiO 3 superlattices from first principles

Abstract: We report first-principles calculations, within the density functional theory, on the structural and energetic properties of 180? stripe domains in (PbTiO3)n/(SrTiO3)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 SrTiO3 and PbTiO3 layers. Structurally, they display continuous rotation of polarization connecting 180? domains. A large offset between [100] 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.

 Authorship: Aguado-Puente P., Junquera J.,

 Fuente: Physical Review B - Condensed Matter and Materials Physics, 2012, 85, 184105

 Publisher: American Physical Society

 Year of publication: 2012

 No. of pages: 8

 Publication type: Article

 DOI: 10.1103/PhysRevB.85.184105

 ISSN: 1098-0121,1550-235X,2469-9950,2469-9969

 Spanish project: FIS2009-12721-C04-02

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