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Theory of polarization enhancement in epitaxial BaTiO$_3$/SrTiO$_3$ superlattices

J. B. Neaton·K. M. Rabe
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Abstract

The spontaneous polarization of epitaxial BaTiO$_3$/SrTiO$_3$ superlattices is studied as a function of composition using first-principles density functional theory within the local density approximation. With the in-plane lattice parameter fixed to that of bulk SrTiO$_3$, the computed superlattice polarization is enhanced above that of bulk BaTiO$_3$ for superlattices with BaTiO$_3$ fraction larger than 40%. In contrast to their bulk paraelectric character, the SrTiO$_3$ layers are found to be {\it tetragonal and polar}, possessing nearly the same polarization as the BaTiO$_3$ layers. General electrostatic arguments elucidate the origin of the polarization in the SrTiO$_3$ layers, with important implications for other ferroelectric nanostructures.

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J. B. Neaton, K. M. Rabe. 2002-11-19. Theory of polarization enhancement in epitaxial BaTiO$_3$/SrTiO$_3$ superlattices. https://doi.org/10.1063/1.1559651

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