How to simulate a structural phase transition by the first-principles method?

K. Parlinski, Z. Q. Li, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


We outline the procedure and approximations used to study the structural phase transition. The standard ab initio programs provide the Hellmann-Feynman forces, which allow, by the direct method, to describe the dispersion curves including the soft mode. The values of the anharmonic terms of the order parameter and order parameter-strain coupling terms, found from symmetry analysis, can be calculated within the ab initio total energy approach, by earring on the calculations for a variety of atom configurations. The method is used to describe the cubic-tetragonal phase transition in SrTiO3, for which a soft mode and anharmonic coefficients have been found.

Original languageEnglish
Pages (from-to)681-693
Number of pages13
JournalPhase Transitions
Issue number4
Publication statusPublished - 1999


  • Ab initio calculation
  • Phase transitions
  • Soft mode

ASJC Scopus subject areas

  • Instrumentation
  • Materials Science(all)


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