Ab initio studies of phonons in MgO by the direct method including LO mode

K. Parlinski, J. Lazewski, Y. Kawazoe

Research output: Contribution to journalArticle

56 Citations (Scopus)

Abstract

The ab initio method within the local-density approximation is applied to calculate the Hellmann-Feynman forces for the cubic and elongated supercells of the polar MgO crystal. From these forces, using the direct method, the phonon dispersion relations and the phonon density of states are derived. The LO/TO splitting was extracted from phonon frequencies found within the elongated supercell.

Original languageEnglish
Pages (from-to)87-90
Number of pages4
JournalJournal of Physics and Chemistry of Solids
Volume61
Issue number1
DOIs
Publication statusPublished - 2000 Jan

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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