Application of Frozen-Phonon Method to Lattice Dynamics in FCC Solid Iodine

Hironori Sakamoto, Tatsuki Oda, Masafumi Shirai, Naoshi Suzuki

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

First-principles frozen-phonon calculations based on the full-potential linearized augmented-plane-wave method are performed for the X point phonon modes of the high-pressure FCC phase of solid iodine. The longitudinal and the transverse phonon frequencies have been evaluated to be ωL=231 cm-1 and ωT=159 cm-1, respectively, at 45 GPa. The phonon frequencies increase with increasing pressure, i.e. ωL=260 cm-1 and ωT=179 cm-1 at 64 GPa. The phonon frequencies in the whole Brillouin zone are calculated by expressing the dynamical matrix as the sum of χ and Do: the generalized electronic susceptibility χ is evaluated by utilizing the electron-phonon interaction obtained microscopically on the basis of the tight-binding scheme and the short-range force term Do is determined so as to reproduce the X point phonon frequencies obtained by the frozen-phonon method. Pressure effects on the superconductivity of FCC iodine are discussed by using the obtained results.

Original languageEnglish
Pages (from-to)489-495
Number of pages7
Journaljournal of the physical society of japan
Volume65
Issue number2
DOIs
Publication statusPublished - 1996 Jan 1
Externally publishedYes

Keywords

  • Electron-phonon interaction
  • FCC structure
  • Frozen-phonon method
  • Full-potential LAPW method
  • Lattice dynamics
  • Pressure-induced superconductivity
  • Solid iodine

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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