Phonon dispersion in Sr2RuO4 studied by a first-principles cumulative force-constant approach

Y. Wang, J. J. Wang, J. E. Saal, S. L. Shang, L. Q. Chen, Z. K. Liu

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The phonon frequencies along several high symmetry lines for Sr2 RuO4 were calculated using the real-space cumulative force-constant approach. Except for the highest Δ1 (ξ00) and Σ3 (ξξ0) dispersions, all other 54 branches were quantitatively described very well, including the anomalous softening of the RuO6 octahedra rotational mode which was the lowest Σ3 dispersion along the (ξξ0) direction. We did not see any imaginary phonon modes for Sr2 RuO4 and demonstrated that the softening of the rotational mode of the RuO6 octahedra was not due to the anharmonic effects.

Original languageEnglish (US)
Article number172503
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number17
StatePublished - Nov 9 2010

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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