@article{10902/4178,
year = {2012},
month = {5},
url = {http://hdl.handle.net/10902/4178},
abstract = {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 [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.},
organization = {The authors thank P. Zubko for the valuable discussion and
his careful reading of themanuscript. Thisworkwas supported
by the Spanish Ministery of Science and Innovation through
the MICINN Grant FIS2009-12721-C04-02, by the Spanish
Ministry of Education through the FPU fellowship AP2006-
02958 (PAP), and by the European Union through the project
EC-FP7, Grant No. CP-FP 228989-2 “OxIDes.” The authors
thankfully acknowledge the computer resources, technical
expertise, and assistance provided by the Red Española de
Supercomputación. Calculations were also performed at the
ATC group of the University of Cantabria.},
publisher = {American Physical Society},
publisher = {Physical review. B, Condensed matter and materials physics, vol. 85, iss. 18, art. num. 184105 (2012)},
title = {Structural and energetic properties of domains in PbTiO 3  /SrTiO 3   superlattices from first principles},
author = {Aguado Puente, Pablo and Junquera Quintana, Francisco Javier},
}