GROUP THEORY SYMBOL

GTShellVectorsQlp

GTShellVectorsQlp[point group,shell vectors]
calculates the minimal set of vectors representing the coordination spheres.

DetailsDetails

  • A cluster is reordered in shells by GTShells. The vectors represent a minimal set of vectors of the coordination sphere such, that all vectors of the coordination sphere can be transformed in one of the vectors by a point group operation. The sets are not unique.
  • See: R.F. Egorv, B.I. Reser, V.P. Shirkovskii,Consistent Treatment of Symmetry in the Tight Binding Approximation, phys. stat. sol. 26, 391 (1968)
  • W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.4.2

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package.

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The point group is considered.

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A simple cubic structure is considered.

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A cluster is constructed.

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The list sccl is reordered in coordinaten spheres.

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qv contains the vectors of shell which are the minimum set to recalculate all vectors of the coordination sphere by point group operations. In case of the simple cubic lattice it is one vector per coordination sphere.

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