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Phys. Rev. B 73, 060101(R) (2006) [4 pages]Predicting polarization enhancement in multicomponent ferroelectric superlattices
Received 14 December 2005; published 28 February 2006
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 modeling 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. ©2006 The American Physical Society
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