GROUP THEORY SYMBOL

GTWaveFunctionPlot

GTWaveFunctionPlot[wavefunctions,names]
plots the structure of wave functions (coefficients) using information about the names of orbitals in the basis.

DetailsDetails

  • The Blochfunction of the crystal at a wave vector k and to a band index is an expansion in terms of Bloch functions built from atomic-like functions in the tight-binding scheme. The solution of the eigenvalue problem provides the coefficients of this expansion.
  • GTWaveFunctionPlot is used to get a quick overview on zero and non-zero coefficients.
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica.

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Load the Hamiltonian corresponding to fcc structure and spd basis.

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Load the parameters for Cu.

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Parametrize the Hamiltonian.

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The first k-point is the -point. The Hamiltonian is diagonal, i.e. the eigenvectors have a non-zero component only for one orbital. This corresponds to the irreducible representations , , and .

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The same for the L-point.

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