GROUP THEORY SYMBOL

GTPartialDOS

GTPartialDOS[Hamiltonian,structure,parameters]
calculates and plots the partial density of states for a given Hamiltonian.

DetailsDetails

  • The density of states (DOS) is calculated by a simple Gaussian broadening method.
  • structure defines the Bravais lattice. This information is used to construct the k-mesh in the irreducible part of the Brillouin zone.
  • The vector parameters contains data for the DOS calculation.
  • Note, this works only for tight-binding Hamitonians with a well defined orbital characters.
  • parameters = {nt, scaleK, emin, emax, ne, σ, scale}
  • ntrefinement parameter k-mesh (see also GTBZPointMesh)
    scaleKscaling factor k-mesh (see also GTBZPointMesh)
    [emin,emax]energy intervall for DOS calculation
    nenumber of energy points to calculate the DOS
    σwidth of the Gaussians (if σ = 0 the energy step width is used)
    scaleThe whole DOS can be scaled by the factor scale. This is sometimes helpful for comperisons.
    {{"p",{2,3,4}}defines the orbitals to be used in the pDOS plot
  • The following options can be given:
  • FrameLabel{"Energy", "DOS"}Option of ListPlot
    GOFermiEnergy-100000Calculates the Fermi energy
    GOPlotDos"DOS"Plots density of states
    GOStore0Stores the DOS, if a file name is given
    PlotLabel"Density of states"Option of ListPlot
    PlotRangeAllOption of ListPlot
    PlotStyleRGBColor[0, 0, 1]Option of ListPlot
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica
  • This is a new command introduced in version 1.0.1. A detailed description does not appear in the book.

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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As an example, the DOS of Cu is calculated. We import the Hamiltonian and the corresponding parameters from a dataset.

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For the partial DOS calculation, we provide a parameter list, where the last item describes which partial densities of states are calculated.

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The partial density of states in k-space is calculated using GTPartialDOS.

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Options  (4)Options  (4)

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