GroupTheory`
GroupTheory`

GTCrystalFieldParameter

GTCrystalFieldParameter[l,m,positions,charges]

calculates the crystal field parameters using the point charge model.

Details and Options

  • 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

Examples

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Basic Examples  (1)

First, load the package:

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

Options  (1)

GOHarmonics  (1)

Using GOHarmonics, it can be decided if the crystal field parameters are calculated in terms of real or complex spherical harmonics.