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Ab initio Calculations of Phonon Dispersion Relations in Aluminium

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Scharoch P., Parliński K., Kiejna A.
Acta Physica Polonica A
|
2000
|
vol. 97
|
issue 2
349-354
EN
A direct method and ab initio force constants were used to calculate phonon dispersion curves and phonon density in Al. The force constants were determined from the Hellmann-Feynman forces induced by the displacement of an atom in the 2×2×2 fcc crystallographic supercell. This size of the supercell gives exact phonon frequencies at Γ, X, L, W points of the Brillouin zone. The calculated phonon dispersion curves are in good agreement with the experimental data.
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