GROUP THEORY SYMBOL

GTCrystalFieldParameter

GTCrystalFieldParameter[l,m,positions,charges]
calculates the crystal field parameters using the point charge model.

DetailsDetails

  • GTCrystalFieldParameter gives the expansion coefficients for the crystal field potential in terms of spherical harmonics
  • GTCrystalFieldParameter uses a point charge model. The inputs charges and positions are lists.
  • The crystal field parameters are calculated via
  • .
  • The following option can be given:
  • GOHarmonics"Complex"Selects, which kind of spherical harmonics are used
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 7.4

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First, load the package:

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As an example, we calculate the crystal field Hamiltonian for the point group within a square of atoms.

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Options  (1)Options  (1)

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