Predicting polarization enhancement in multicomponent ferroelectric superlattices
Materials Science
2009-12-16 v1
Abstract
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.
Keywords
Cite
@article{arxiv.cond-mat/0512328,
title = {Predicting polarization enhancement in multicomponent ferroelectric superlattices},
author = {Serge M. Nakhmanson and Karin Rabe and David Vanderbilt},
journal= {arXiv preprint arXiv:cond-mat/0512328},
year = {2009}
}
Comments
4 pages, submitted to PRB