Theory of polarization enhancement in epitaxial BaTiO3/SrTiO3 superlattices

By Jeffrey B. Neaton, K. M. Rabe. 2002

288 citations recorded by the source corpus.

The spontaneous polarization of epitaxial BaTiO3/SrTiO3 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 SrTiO3, the computed superlattice polarization is enhanced above that of bulk BaTiO3 for superlattices with BaTiO3 fraction larger than 40%. In contrast to their bulk paraelectric character, the SrTiO3 layers are found to be tetragonal and polar, possessing nearly the same polarization as the BaTiO3 layers. General electrostatic arguments elucidate the origin of the polarization in the SrTiO3 layers, with important implications for other nanostructured ferroelectrics.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/3983915cdaec7d9fdc5ebb1540d67a5839ca20b2

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In Materials Chemistry

1. K. Rabe
2. J. Scott
3. Darrell Schlom
4. J. Triscone
5. Long-qing Chen
6. M. Dawber
7. C. Eom
8. S. Streiffer

Citations in the corpus

• Strong polarization enhancement in asymmetric three-component ferroelectric superlattices (2005, background): “One key weakness of applying equation (1) to the TCS configuration is the treatment of the CaTiO3/SrTiO3 bilayer as a simple dielectric with a passive interface.”
• Physics of thin-film ferroelectric oxides (2005, background): “If this is another insulating perovskite oxide, the calculation can yield information about ferroelectricdielectric (e.g BaTiO3/SrTiO3 (Neaton and Rabe, 2003) and KNbO3/KTaO3 (Sepliarsky et al., 2002, 2001)) or ferroelectric-ferroelectric interfaces and superlattices.”
• Strain Tuning of Ferroelectric Thin Films (2007, methodology): “Through the use of an electrostatic model, it was found that, as in constrained (001)p BaTiO3/(001)p SrTiO3 superlattices (116, 128), much of the behavior in constrained (001)p PbTiO3/(001)p SrTiO3 superlattices (73) could be understood via the concept that the two materials are forced to have simil”