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- W2325342165 abstract "We report the lattice dynamic properties of CaF${}_{2}$ 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 ${T}_{1u}$ TO mode shown in prior calculations using the linear response theory. For CaF${}_{2}$, 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 CeO${}_{2}$, 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." @default.
- W2325342165 created "2016-06-24" @default.
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- W2325342165 date "2013-07-18" @default.
- W2325342165 modified "2023-10-17" @default.
- W2325342165 title "Accurate calculations of phonon dispersion in CaF<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>and CeO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>" @default.
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- W2325342165 doi "https://doi.org/10.1103/physrevb.88.024304" @default.
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