GROUP THEORY SYMBOL

GTBZPointMesh

GTBZPointMesh[n,a,structure]
gives a k-point mesh in the irreducible part of the Brillouin zone with a mesh refinement factor n and a scaling factor a for a structure.

DetailsDetails

  • Numerical integrations over the Brilloun zone, for instance the calculation of the density of states, require a k-point mesh. At the moment the following structures are implemented: line, square, square_full, sc, fcc, bcc.
  • The number of points along a high symmetry line, and therefore the refinement of the mesh, is given by n. The length of the k-vectors of the whole mesh can be scaled by a (see example).
  • If the argument structure is missing, information about all implemented structures is printed.
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.6, Appendix C.

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Get information about the implemented structures.

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Generate a coarse mesh for fcc.

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The components of the vectors are scales by 2 if the scaling factor is chosen accordingly.

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A fine mesh for the fcc structure is constructed and plotted.

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