GTTbSymmetryBands

GTTbSymmetryBands[bands,klist,wave,min,max,group,recipbasis,basis] performs a symmetry analysis for an entire band structure. The bands in file bands and the wavefunctiotions in wave. Bands are analized for band numbers [min,max]. group is the point group of the systemwith reciprocal basis recipbasis. Basis defines the basis of the crystal.

DetailsDetails

  • The following options can be given.
  • GOVerboseFalseControls output of additional information
    GOIrepNotation"Bouckaert"Notation of irreducible representation
    PlotStyle{{Thickness[Tiny], GrayLevel[0]}}representation of bands in graph
    JoinedTruestandard option of ListPlot
    PlotRangeAllstandard option of ListPlot
    GOLabelShift{0.05, 0.02}a global label shift can be applied to all labels
    GOLabelStyle{}the style of the labels can be changed
    GOPlotTruedecides if a plot of the bands ins presented
    FrameLabel{"", "Energy (eV)"}standard option of ListPlot
    PlotLabel"Band structure"standard option of ListPlot
    GOSpinOrbitFalsedecides if spin-orbit is included
    GOOrbitalConstructionTrue
    GOPrecision4sets the precisionsets the precision
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.6

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Give structural information anf define the point group

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Read the fcc Hamiltonian with fcc-basis

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Parmater for Au are used

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Prepare Hamiltonina for calculation

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Prepare a band structure plot to check if all is correct.

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Create band structure data

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The basis is

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Perform the symmetry analysis

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The position of the levels canbe improved by theinteractive drawing tools or by means of GTBandsPlotImprove