Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
110 (1999), S. 6406-6411
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The phonon dispersion curves of cubic acetylene, tetragonal urea, and monoclinic sodium carbonate are calculated from the generic force field using the direct method. The force constants of the dynamical matrix are determined from the forces induced by the displacement of an atom in the simulated supercell. The obtained dispersion curves are displayed along many high-symmetry lines of the Brillouin zone. For sodium carbonate, a soft mode has been found. The dispersion curves of urea fit quite well to the measured phonons. The results show that the force field approach leads to reasonable description of the lattice dynamics of crystals. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.478543
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