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

doi:10.1103/PhysRevB.82.172503

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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Abstract

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 language	English (US)
Article number	172503
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	82
Issue number	17
DOIs	https://doi.org/10.1103/PhysRevB.82.172503
State	Published - Nov 9 2010

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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title = "Phonon dispersion in Sr2RuO4 studied by a first-principles cumulative force-constant approach",

abstract = "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.",

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doi = "10.1103/PhysRevB.82.172503",

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AU - Wang, Y.

AU - Wang, J. J.

AU - Saal, J. E.

AU - Shang, S. L.

AU - Chen, L. Q.

AU - Liu, Z. K.

PY - 2010/11/9

Y1 - 2010/11/9

N2 - 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.

AB - 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.

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

Abstract

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