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Ab initio calculations of the BaTiO3 (100) and (110) surfaces

  • Section 1: Electroceramics
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Abstract

We present and discuss the results of calculations of BaTiO3 (100) surface relaxation and surface rumpling with two different terminations (BaO and TiO2) and BaTiO3 (110) surface relaxation with three different terminations (Ba, TiO and O). These are based on a hybrid B3PW exchange-correlation technique. The O-terminated A-type BaTiO3 (110) surface has a surface energy close to that for the (100), which indicates that both (110) and (100) BaTiO3 surfaces can exist simultaneously in perovskite ceramics.

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Authors and Affiliations

  1. Universität Osnabrück, Fachbereich Physik, D-49069, Osnabrück, Germany

    R. I. Eglitis, G. Borstel & S. Piskunov

  2. California Institute of Technology, MS 139-74, Pasadena, CA, 91125, USA

    E. Heifets

  3. Max Planck Institut für Festkörperforschung, D-70569, Stuttgart, Germany

    E. Kotomin

Authors
  1. R. I. Eglitis
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  2. G. Borstel
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  3. E. Heifets
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  4. S. Piskunov
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  5. E. Kotomin
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Correspondence to R. I. Eglitis.

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Eglitis, R.I., Borstel, G., Heifets, E. et al. Ab initio calculations of the BaTiO3 (100) and (110) surfaces. J Electroceram 16, 289–292 (2006). https://doi.org/10.1007/s10832-006-9866-4

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  • DOI: https://doi.org/10.1007/s10832-006-9866-4

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