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APS » Phys. Rev. Lett. » Volume 97 » Issue 10

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Phys. Rev. Lett. 97, 107602 (2006) [4 pages]

Wannier-Based Definition of Layer Polarizations in Perovskite Superlattices

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Xifan Wu, Oswaldo Diéguez, Karin M. Rabe, and David Vanderbilt
Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

Received 9 June 2006; published 8 September 2006

Ininsulators, the method of Marzari and Vanderbilt [Phys. Rev. B56, 12 847 (1997)] can be used to generate maximally localizedWannier functions whose centers are related to the electronic polarization.In the case of layered insulators, this approach can beadapted to provide a natural definition of the local polarizationassociated with each layer, based on the locations of thenuclear charges and one-dimensional Wannier centers comprising each layer. Here,we use this approach to compute and analyze layer polarizationsof ferroelectric perovskite superlattices, including changes in layer polarizations inducedby sublattice displacements (i.e., layer-decomposed Born effective charges) and localsymmetry breaking at the interfaces. The method provides a powerfultool for analyzing the polarization-related properties of complex layered oxidesystems.

©2006 The American Physical Society

URL:	http://link.aps.org/doi/10.1103/PhysRevLett.97.107602
DOI:	10.1103/PhysRevLett.97.107602
PACS:	77.22.Ej; 77.80.-e; 77.84.Bw 77.22.Ej Dielectric polarization and depolarization 77.80.-e Ferroelectricity and antiferroelectricity 77.84.Bw Dielectric, piezoelectric, and ferroelectric elements, oxides, nitrides, borides, carbides, chalcogenides, etc. YEAR: 2006

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