Atomic displacements at a Σ3(111) grain boundary in BaTiO3: A first-principles determination

W. T. Geng, Yu Jun Zhao, Arthur J Freeman, B. Delley

Research output: Contribution to journalArticle


The atomic and electronic structure at a Σ3(111) grain boundary in BaTiO3 was investigated by the first-principles band-structure DMol3 total energy/atomic force method within the local-density approximation. Our first-principles calculations indicate an expansion of the nearest Ti-Ti spacing across the grain-boundary plane and a contraction of the nearest BaO-BaO spacing, in excellent agreement with the experimental observation of Jia and Thust [Phys. Rev. Lett. 82, 5052 (1999)]. An additional attraction of oxygen atoms to the nearest Ti atom pairs, as well as a small volume expansion, are also found at the grain boundary. The atomic displacements were explained with an electronic structure analysis.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number6
Publication statusPublished - Dec 27 2001

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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