A first-principles pseudopotential investigation of ferroelectricity in barium titanate

R. D. King-Smith, David Vanderbilt

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

We have investigated the adiabatic energy surface of BaTiO, using a first-principles molecular dynamics approach. High quality pseudopotentials were generated for barium, titanium and oxygen using a recently developed ultra-soft pseudopotential scheme. The wave-functions were expanded in a plane-wave basis set, and adequate convergence was achieved with a 25 Ry cutoff. We show that the method gives a good description of the ferroelectric properties of BaTiO3 and agrees well with recent first-principles calculations performed using the full-potential linear-augmented-plane-wave method.

Original languageEnglish (US)
Pages (from-to)85-94
Number of pages10
JournalFerroelectrics
Volume136
Issue number1
DOIs
StatePublished - Nov 1 1992

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Keywords

  • barium titanate
  • ferroelectricity
  • first-principles calculation
  • pseudopotentials

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