Accurate calculations of phonon dispersion in CaF2 and CeO 2

Yi Wang, Lei A. Zhang, Shunli Shang, Zi Kui Liu, Long Qing Chen

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27 Scopus citations


We report the lattice dynamic properties of CaF2 and CeO 2 obtained using a direct method in combination of a mixed-space approach accounting for the vibration-induced dipole-dipole interactions. We overcame the overestimation of T1u TO mode shown in prior calculations using the linear response theory. For CaF2, we employed the Perdew-Burke-Ernzerhof functional and achieved a significant improvement over previous linear response calculations by comparing the results with experimentally measured phonon dispersion curves. For CeO2, we adopted the Heyd-Scuseria-Ernzerhof hybrid functional and an elongated supercell and obtained results in excellent agreement with experimental measurements. We attributed the improved calculation results to the convenience of the direct method in implementing new exchange-correlation functionals and use of the mixed-space approach for treating the long-range dipole-dipole interactions.

Original languageEnglish (US)
Article number024304
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number2
StatePublished - Jul 18 2013

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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