New publication in ACS Applied Materials & Interfaces

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Titania can be grown as an epitaxial thin film on many perovskites. The structure of the film depends on the perovskite, as well as the orientation of the surface the film grows on. In this work, we show which factors determine this, including epitaxial strain, and interface energies. In general no single factor determines all the behavior, but when considered collectively, our computational analysis correctly predicts which thin film polymorph is observed experimentally most of the time.

@article{xu-2017-first-princ,
  author =       {Xu, Zhongnan and Salvador, Paul A. and Kitchin, John R.},
  title =        {First-Principles Investigation of the Epitaxial Stabilization
                  of Oxide Polymorphs: \ce{TiO2} on \ce{(Sr,Ba)TiO3}},
  journal =      {ACS Applied Materials \& Interfaces},
  volume =       0,
  number =       {ja},
  pages =        {null},
  year =         2017,
  doi =          {10.1021/acsami.6b11791},
  url =          {https://doi.org/10.1021/acsami.6b11791},
  eprint =       { http://dx.doi.org/10.1021/acsami.6b11791 },
  note =         {PMID: 28004912},
}

Copyright (C) 2017 by John Kitchin. See the License for information about copying.

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