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28 March 2024
 
  » arxiv » cond-mat/0606250

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Wannier-based definition of layer polarizations in perovskite superlattices
Xifan Wu ; Oswaldo Diéguez ; Karin M. Rabe ; David Vanderbilt ; PostScript ; PDF ; Other formats ;
Date 9 Jun 2006
Subject Materials Science
AbstractIn insulators, the method of Marzari and Vanderbilt [Phys.~Rev.~B {f 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered insulators, this approach can be adapted to provide a natural definition of the local polarization associated with each layer, based on the locations of the nuclear charges and one-dimensional Wannier centers comprising each layer. To illustrate the robustness and power of this approach, we present sample calculations of layer polarizations of perovskite superlattices, including changes in layer polarizations induced by sublattice displacements (i.e., layer-decomposed Born effective charges). The new method provides a powerful tool for analyzing local dielectric properties in complex layered oxide systems.
Source arXiv, cond-mat/0606250
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