Ab initio Calculations of Phonon Dispersion Relations in Aluminium

• Authors: P. Scharoch , K. Parliński , A. Kiejna
• Languages of publication: EN

Abstracts

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.

Keywords

EN

63.20.-e; 71.15.Nc

Discipline

• 71.15.Nc: Total energy and cohesive energy calculations
• 63.20.-e: Phonons in crystal lattices(for phonons in superconductors, see 74.25.Kc; see also 43.35.Gk Phonons in crystal lattice, quantum acoustics—in Acoustics Appendix)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2000
• Volume: 97
• Issue: 2
• Pages: 349-354

Dates

published

2000-02

received

1999-11-09

Contributors

author

P. Scharoch

• Institute of Physics, Wroclaw University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wroclaw, Poland

author

K. Parliński

• Institute of Nuclear Physics, Radzikowskiego 152, 31-342 Kraków, Poland

author

A. Kiejna

• Institute of Experimental Physics, University of Wroclaw, Pl. M. Borna 9, 50-204 Wroclaw, Poland

Identifiers

DOI

10.12693/APhysPolA.97.349