GROUP THEORY SYMBOL
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.
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GOVerbose False Controls output of additional information GOIrepNotation "Bouckaert" Notation of irreducible representation PlotStyle {{Thickness[Tiny], GrayLevel[0]}} representation of bands in graph Joined True standard option of ListPlot PlotRange All standard 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 GOPlot True decides if a plot of the bands ins presented FrameLabel {"", "Energy (eV)"} standard option of ListPlot PlotLabel "Band structure" standard option of ListPlot GOSpinOrbit False decides if spin-orbit is included GOOrbitalConstruction True GOPrecision 4 sets 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)
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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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Prepare Hamiltonina for calculation
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Prepare a band structure plot to check if all is correct.
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The position of the levels canbe improved by theinteractive drawing tools or by means of GTBandsPlotImprove