Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180° domain walls

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Xifan Wu and David Vanderbilt
Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

Received 6 December 2005; published 25 January 2006

Whileelectrical compatibility constraints normally prevent head-to-head (HH) and tail-to-tail (TT)domain walls from forming in ferroelectric materials, we propose thatsuch domain walls could be stabilized by intentional growth ofatomic layers in which the cations are substituted from aneighboring column of the periodic table. In particular, we carryout predictive first-principles calculations of superlattices in which Sc, Nb,or other substitutional layers are inserted periodically into PbTiO₃. Weconfirm that this gives rise to a domain structure withthe longitudinal component of the polarization alternating from domain todomain, and with the substitutional layers serving as HH andTT domain walls. We also find that a substantial transversecomponent of the polarization can also be present.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.020103
DOI:	10.1103/PhysRevB.73.020103
PACS:	61.50.Ks; 77.84.Dy; 81.05.Zx 61.50.Ks Crystallographic aspects of phase transformations; pressure effects 77.84.Dy Dielectric, piezoelectric, and ferroelectric niobates, titanates, tantalates, PZT ceramics, etc 81.05.Zx New materials: theory, design, and fabrication YEAR: 2006
KEYWORDS:	electric domain walls, superlattices, ferroelectricity, dielectric polarisation

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