Normal mode calculations of trigonal selenium

Flemming Yssing Hansen, H. L. McMurry

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The phonon dispersion relations for trigonal selenium have been calculated on the basis of a short range potential field model. Electrostatic long range forces have not been included. The force field is defined in terms of symmetrized coordinates which reflect partly the symmetry of the space group. With such coordinates a potential energy, calculated with only a diagonal force matrix, is equivalent to one calculated with both off diagonal and diagonal elements when conventional coordinates are used. Another advantage is that often some force constants may be determined directly from frequencies at points of high symmetry. The intrachain force field is projected from a valence type field including a bond stretch, angle bend, and dihedral torsion. With these coordinates we obtain the strong dispersion of the upper optic modes as observed by neutron scattering, where other models have failed and give flat bands. The interchain force field is projected from relative rotations and translations of groups of atoms in adjacent chains. This type of coordinate is very well adopted to describing interactions between groups of nonbonded atoms as found in molecular crystals, and they also seem to apply very well for this crystal. In this way we have eliminated the ambiguity in the choice of valence coordinates, which has been a problem in previous models which used valence type interactions. Calculated sound velocities and elastic moduli are also given. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
Original languageEnglish
JournalJournal of Chemical Physics
Issue number10
Pages (from-to)5550-5564
Publication statusPublished - 1980

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Copyright (1980) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

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