GroupTheory`
GroupTheory`

GTTbWannier90Hamiltonian

GTTbWannier90Hamiltonian[data,reciprocal basis] constructs a tight binding Hamiltonian from data from WANNIER90 and the reciprocal basis.

Details and Options

  • Data from the WANNIER90 package can be read, a tight-binding Hamiltonian is created out of the information. The tools of GTPack can be used to plot band structures and to calculate the DOS, etc.
  • The following options can be given:
  • GOCutOff0cut off radius
    GOVerboseFalseControls the output of additional information.
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.4.4

Examples

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Basic Examples  (1)

First load the package :

Set the directory to the example.

THe data set for Cu was created by means of VASP. Read the data:

Reciprocal basis vectors

Construct the Hamiltonian

Plot the band structure

It is an example, but not a perfect Cu band structure.

Options  (2)

GOVerbose  (1)

A little bit of information is given.

GOCutOff  (1)

If GOCutOff->0 is used, all distances are taken into account. We can restrict the distances by this option.

The comparison shows that the quality of the calculation is less, if a smaller number of distances is used.