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

Abstract

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
Volume63
Issue number6
DOIs
Publication statusPublished - Dec 27 2001

Fingerprint

Grain boundaries
grain boundaries
Electronic structure
spacing
electronic structure
Crystal atomic structure
Local density approximation
Atoms
expansion
nuclear energy
atomic structure
Nuclear energy
Band structure
contraction
attraction
oxygen atoms
Oxygen
approximation
atoms

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Atomic displacements at a Σ3(111) grain boundary in BaTiO3 : A first-principles determination. / Geng, W. T.; Zhao, Yu Jun; Freeman, Arthur J; Delley, B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 63, No. 6, 27.12.2001.

Research output: Contribution to journalArticle

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