First-principles characterization of the four phases of barium titanate

Ph Ghosez, X. Gonze, J. P. Michenaud

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)


Using a first-principles approach, the four phases of perovskite barium titanate are studied. We determine the lattice parameter, the bulk modulus and the cohesive energy of the cubic phase; the relaxed atomic positions in the three ferroelectric structures; and the evolution of the electronic properties from one phase to the other. The role of electronic exchange-correlation energy in the stabilization of the different phases is also investigated.

Original languageEnglish
Pages (from-to)1-15
Number of pages15
Issue number1-2
Publication statusPublished - 1999
Externally publishedYes


  • Atomic positions
  • Barium titanate
  • Electronic structure
  • First-principles


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