Ab initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structures

R. I. Eglitis and David Vanderbilt
Phys. Rev. B 76, 155439 – Published 31 October 2007

Abstract

We present and discuss the results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaTiO3 and PbTiO3 using a hybrid B3PW description of exchange and correlation. On the (001) surfaces, we consider both AO (A=Ba or Pb) and TiO2 terminations. In the former case, the surface AO layer is found to relax inward for both materials, while outward relaxations of all atoms in the second layer are found at both kinds of (001) terminations and for both materials. The surface relaxation energies of BaO and TiO2 terminations on BaTiO3 (001) are found to be comparable, as are those of PbO and TiO2 on PbTiO3 (001), although in both cases the relaxation energy is slightly larger for the TiO2 termination. As for the (011) surfaces, we consider three types of surfaces, terminating on a TiO layer, a Ba or Pb layer, or an O layer. Here, the relaxation energies are much larger for the TiO-terminated surface than for the Ba- or Pb-terminated surfaces. The relaxed surface energy for the O-terminated surface is about the same as the corresponding average of the TiO- and Pb-terminated surfaces on PbTiO3, but much less than the average of the TiO- and Ba-terminated surfaces on BaTiO3. We predict a considerable increase of the Ti-O chemical bond covalency near the BaTiO3 and PbTiO3 (011) surfaces as compared to both the bulk and the (001) surface.

  • Figure
  • Figure
  • Received 3 October 2007

DOI:https://doi.org/10.1103/PhysRevB.76.155439

©2007 American Physical Society

Authors & Affiliations

R. I. Eglitis and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, Piscataway, New Jersey 08854-8019, USA

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Issue

Vol. 76, Iss. 15 — 15 October 2007

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