Ab initio study of phonons in the rutile structure of SnO2 under pressure

K. Parlinski, Y. Kawazoe

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

Using the local-density approximation, calculating the Hellmann-Feynman forces and applying the direct method, the phonon dispersion relations for the rutile-like structure of crystalline SnO2 have been derived for the first time. The phonon frequencies at the Γ point agree very well with Raman and infrared data and other phenomenological model calculations. The LO/TO splitting is estimated by calculating phonons from an elongated supercell. The computations under pressure reveal a soft mode of B1g symmetry which leads to a ferroelastic phase transition. The pressure-dependence of the lattice constants and the Grüneisen parameters of the modes are calculated.

Original languageEnglish
Pages (from-to)679-683
Number of pages5
JournalEuropean Physical Journal B
Volume13
Issue number4
DOIs
Publication statusPublished - 2000 Feb 2

Keywords

  • 62.50,+p high-pressure and shock-wave effects in solids and liquids
  • 63.20.-e Phonons in crystal lattices
  • 71.15.Mb density functional theory, local density approximation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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