GROUP THEORY SYMBOL

GTTbAtomicWaveFunction

GTTbAtomicWaveFunction[atomic number,n,l,m,position]
gives the value of an atomic-like wave function of the atomic number to the quantum numbers (n,l,m) at position.

DetailsDetails

  • The wave functions are necessary for the symmetry analysis in tight-binding models. The true wave function is not known. Therefore wave functions with the same symmetry properties like that of the true wave functions have to be used. The radial part is build by hydrogenic wave functions and the angular momentum part is given by the corresponding spherical harmonics.
  • The following option can be given:
  • GOHarmonics"Complex"Decides which kind of spherical harmonics are used
  • 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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Atomic like wave functions for Cu are plotted for n=4 and different quantum numbers l.

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Contour plot of the wave functions (n=4,l=1,m=0)

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Contour plot of the wave functions (n = 4, l = 2, m = 1) real linear combination of spherical harmonics.

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Options  (1)Options  (1)

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