GROUP THEORY SYMBOL

GTShells

GTShells[cluster,basis,shells]
performs a reordering in shells around the atoms in the basis.

DetailsDetails

  • For several tasks it is necessary to reorder the atoms into shells, i.e. correponding to the distance to an atom in the basis. The number of shells to take into account is given in shells. It is a list containing the number of shells to take into account for each atom of the basis.
  • The construction of tight-binding Hamiltonians needs the information about shells in a special form. This output will be forced by GOTbLattice. The option contains information about interactions of the atoms in the basis and the number of shells to be taken into account for the interactions.
  • The following options can be given:
  • GOPosition"Absolute"Shifts the origin during the construction of a cluster
    GOTbLattice{}Provides details information for the construction of tight-binding Hamiltonians
    GOVerboseFalseControls the output of additional information
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.4

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Cluster and shells will be constructed for the NaCl structure.

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Options  (3)Options  (3)

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