Theory of polarization enhancement in epitaxial BaTiO[sub 3]/SrTiO[sub 3] superlattices

Neaton, J. B.; Rabe, K. M.
March 2003
Applied Physics Letters;3/10/2003, Vol. 82 Issue 10, p1586
Academic Journal
The spontaneous polarization of epitaxial BaTiO[sub 3]/SrTiO[sub 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[sub 3], the computed superlattice polarization is enhanced above that of bulk BaTiO[sub 3] for superlattices with BaTiO[sub 3] fraction larger than 40%. In contrast to their bulk paraelectric character, the SrTiO[sub 3] layers are found to be tetragonal and polar, possessing nearly the same polarization as the BaTiO[sub 3] layers. General electrostatic arguments elucidate the origin of the polarization in the SrTiO[sub 3] layers, with important implications for other nanostructured ferroelectrics.


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