Wannier-based definition of layer polarizations in perovskite superlattices

Details Wannier-based definition of layer polarizations in perovskite superlattices Wannier-based definition of layer polarizations in perovskite superlattices

2006-06-09

arxiv.org/abs/cond-mat/0606250v2

Phys. Rev. Lett. 97, 107602 (2006)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevLett.97.107602

In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 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. Here, we use this approach to compute and analyze layer polarizations of ferroelectric perovskite superlattices, including changes in layer polarizations induced by sublattice displacements (i.e., layer-decomposed Born effective charges) and local symmetry breaking at the interfaces. The method provides a powerful tool for analyzing the polarization-related properties of complex layered oxide systems.

Affiliated with

Also associated with

No associations

Rating

Wannier-based definition of layer polarizations in perovskite superlattices does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Wannier-based definition of layer polarizations in perovskite superlattices, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Wannier-based definition of layer polarizations in perovskite superlattices will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-409644