Modelling of phase transitions by first-principle methods

K. Parlinski, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


A procedure to study structural phase transitions by calculating the data from an ab initio program is outlined. In particular, the soft mode can be found directly from the Hellman-Feynman force. The anharmonic part of the potential energy is inferred by tracing the total energy surface as a function of the order parameter.

Original languageEnglish
Pages (from-to)73-77
Number of pages5
JournalPhase Transitions
Issue number1-4
Publication statusPublished - 1998


  • Ab initio calculation
  • Phase transition


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