Ab initio study of BaTi surfaces

J. Padilla, David Vanderbilt

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268 Scopus citations

Abstract

We have carried out first-principles total-energy calculations of (001) surfaces of the tetragonal and cubic phases of BaTiO(Formula presented). Both BaO-terminated (type I) and TiO(Formula presented)-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.

Original languageEnglish (US)
Pages (from-to)1625-1631
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume56
Issue number3
DOIs
StatePublished - 1997

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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