Ab initio Calculations of Phonon Dispersion Relations in Aluminium |
| P. Scharocha, K. Parlińskib and A. Kiejnac a Institute of Physics, Wroclaw University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wroclaw, Poland b Institute of Nuclear Physics, Radzikowskiego 152, 31-342 Kraków, Poland c Institute of Experimental Physics, University of Wroclaw, Pl. M. Borna 9, 50-204 Wroclaw, Poland |
| Received: November 9, 1999 |
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| 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. |
| DOI: 10.12693/APhysPolA.97.349 PACS numbers: 63.20.-e, 71.15.Nc |