First-principles determination of the soft mode in cubic ZrO2

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

Research output: Contribution to journalArticle

1626 Citations (Scopus)

Abstract

A direct approach to calculate the phonon dispersion using an ab initio force constant method is introduced. The phonon dispersion and structural instability of cubic ZrO2 are found using a supercell method in the local-density approximation. The force constants are determined from the Hellmann-Feynman forces induced by the displacement of an atom in the 2×2×2 fcc supercell. This size of the supercell gives “exact” phonon frequencies at γ, X, L, W Brillouin zone points. The phonon dispersion curves show a pronounced soft mode at the X point, in agreement with the experimentally observed cubic to tetragonal phase transition.

Original languageEnglish
Pages (from-to)4063-4066
Number of pages4
JournalPhysical Review Letters
Volume78
Issue number21
DOIs
Publication statusPublished - 1997 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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