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Manuscript Title: Lattice dynamics of zincblende structure compounds II. Shell model.
Authors: K. Kunc, O.H. Nielsen
Program title: LATTICE DYNAMICS - SHELL MODEL
Catalogue identifier: ACUC_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 17(1979)413
Programming language: Fortran.
Computer: CDC CYBER 173.
Operating system: CDC:KRONOS VERSION 2.1.2, IBM:OS-VS2 RELEASE 3.7.
RAM: 16K words
Word size: 60
Keywords: Solid state physics, Semiconductors, Lattice dynamics, Phonons, Dispersion curves, Dynamical matrix, Zincblende structure, Diamond structure, Shell model.
Classification: 7.8.

Subprograms used:
Cat Id Title Reference
ACMP_v1_0 LATTICE DYNAMICS OF ZINCBLENDE CPC 16(1979)181

Nature of problem:
In many kinds of calculations one needs the phonon frequencies and possibly also the phonon eigenvectors. The present program will calculate both quantities for a given wavevector k, in crystals of zincblende and diamond structure.

Solution method:
Dynamical matrix is calculated in terms of either 14-parameter shell model or Overlap Valence Shell Model or 'general' shell model (35 tensor -force parameters extending to second neighbours).

Restrictions:
Zincblende structure and diamond structure compounds. Rigid shell model (i.e. neither breathing degrees of freedom, nor quadrupolar deformations are allowed).

Running time:
0.5 s per photon (CDC), 0.2 s (IBM).