Condensed Matter, abstract
cond-mat/0512328
From: Serge M. Nakhmanson [view email]
Date: Thu, 15 Dec 2005 00:01:03 GMT (10kb)
Predicting polarization enhancement in multicomponent ferroelectric
superlattices
Authors:
Serge M. Nakhmanson,
Karin Rabe,
David Vanderbilt (Rutgers University, Piscataway, NJ, USA)
Comments: 4 pages, submitted to PRB
Subj-class: Materials Science
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 nano\-structures providing guidance for experimental
development of nanoelectromechanical devices with substantially improved polar
properties.
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