GroupTheory`
GroupTheory`

GTVibLatticeModes

GTVibLatticeModes[structure, cutoff, group]

calculates the zone center modes of a crystal with structure. cutoff is the cutoff radius for the cluster calculation. group is the point group of the symmorphic space group.

Details and Options

  • Analogously to GTVibModeSymmetry the command GTVibLatticeModes constructs a representation for the vibrations. In case of the lattice the irreducible representations of rotations and translations are not subtracted. Afterwards a decomposition into irreducible representations of the underlying symmetry group is performed.
  • The following options can be given:
  • GOIrepNotation "Bethe"Notation of irreducible representation.
    GOVerbose TrueControls output of additional information.
    GOTbEquivalenceTrueDecides if equivalent atoms should be renamed.
    GOLattice{}Rules to rescale lattice constants
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 13.2.3

Examples

open allclose all

Basic Examples  (1)

First load the package:

Load a structure from the database

Calculate the zone center modes

Options  (3)

GOVerbose  (1)

Intermediate results will be displayed additionally.

GOIrepNotation  (1)

GOTbEquvalence  (1)