Ab initio study of BaTiO3 surfaces

J. Padilla and David Vanderbilt
Phys. Rev. B 56, 1625 – Published 15 July 1997
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Abstract

We have carried out first-principles total-energy calculations of (001) surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated (type I) and TiO2-terminated (type II) surfaces are considered, and the atomic configurations have been fully relaxed. We found no deep-gap surface states for any of the surfaces, in agreement with previous theoretical studies. However, the gap is reduced for the type-II surface, especially in the cubic phase. The surface relaxation energies are found to be substantial, i.e., many times larger than the bulk ferroelectric well depth. Nevertheless, the influence of the surface upon the ferroelectric order parameter is modest; we find only a small enhancement of the ferroelectricity near the surface.

  • Received 18 February 1997

DOI:https://doi.org/10.1103/PhysRevB.56.1625

©1997 American Physical Society

Authors & Affiliations

J. Padilla and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855-0849

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Issue

Vol. 56, Iss. 3 — 15 July 1997

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