Predicting polarization enhancement in multicomponent ferroelectric superlattices

Details Predicting polarization enhancement in multicomponent ferroelectric superlattices Predicting polarization enhancement in multicomponent ferroelectric superlattices

2005-12-15

arxiv.org/abs/cond-mat/0512328v1

Phys. Rev. B 73, 060101 (2006)

Physics

Condensed Matter

Materials Science

4 pages, submitted to PRB

Scientific paper

10.1103/PhysRevB.73.060101

Ab initio calculations are utilized as an input to develop a simple model of polarization in epitaxial short-period CaTiO3/SrTiO3/BaTiO3 superlattices grown on a SrTiO3 substrate. The model is then combined with a genetic algorithm technique to optimize the arrangement of individual CaTiO3, SrTiO3 and BaTiO3 layers in a superlattice, predicting structures with the highest possible polarization and a low in-plane lattice constant mismatch with the substrate. This modelling procedure can be applied to a wide range of layered perovskite-oxide nanostructures providing guidance for experimental development of nanoelectromechanical devices with substantially improved polar properties.

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