GTDensityOfStates

GTDensityOfStates[Hamiltonian,structure,parameters]
calculates and plots the 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.
  • 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.
  • The following options can be given:
  • FrameLabel{"Energy", "DOS"}Option of ListPlot
    GOBands"All"Selects bands to be included in the DOS calculation
    GOFermiEnergy0Calculates the Fermi energy
    GOPhotonicFalseDistinguishes between the calculation of an electronic or a photonic bandstructure
    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, chapter 9.6.

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

In[1]:=
Click for copyable input
In[2]:=
Click for copyable input

The density of states of GaAs is used as an example. The Hamiltonian for the calculation is already prepared. The Hamiltonian is constructed with a sp^3s^* basis.

In[3]:=
Click for copyable input

The density of states in k-space can be calculated now.

In[4]:=
Click for copyable input
Out[4]=