GroupTheory`
GroupTheory`

GTDensityOfStatesPlot

GTDensityOfStatesPlot[band structure,parameters]

calculates the density of states from a precalculated band structure.

Details and Options

  • The band structure is calculated on a mesh of the Brillouin zone by means of GTBands.
  • The vector parameters contains data for the DOS calculation.
  • parameters = {emin, emax, ne, σ, scale}
  • [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 comparisons.
  • The following options can be given:
  • FrameLabel{"Energy", "DOS"}Labels of axes
    GOBands "ALL"Bands to be included in calculation
    GOFermiEnergy -100000Calculation of Fermi energy
    GOPlotDos "DOS"Plot DOS or IDOS or both
    GOStore 0Save the DOS if file name is given
    PlotLabel"Density of States"Label of Plot
    PlotRangeAllRanges for the plot
    PlotStyleRGBColor[0, 0, 1]Style of the curves
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.7.2.

Examples

open allclose all

Basic Examples  (1)

First load the package:

The DOS of Cu is used as an example. Read and parametrize the Hamiltonian.

Calculate the k-points in the irreducible wedge.

Calculate and store the bands.

Read the bands from file and calculate the DOS.

Options  (5)

FrameLabel, PlotLabel, and PlotRange are options of Mathematica’s plot functions and not discussed here.

GOBands  (1)

A selected number of bands will be taken into account. Note this is not a true partial DOS. It simply uses a set of bands to caluculate a DOS. For the calculation of partial DOS see GTPartialDOS.

The first two bands are taken into account.

GOFermiEnergy  (1)

The electron configuration is , i.e. the Fermi energy has to be found with 5.5 electrons.

Calculate the k-points in the irreducible wedge.

Calculate and store the bands.

Read the bands from file and calculate the DOS.

Note, you have to to use GOPlotDos = "IDOS" or "ALL" to calculate the Fermi energy.

GOPlotDos  (1)

The standard setting for GOPlotDos is “DOS”. The setting “IDOS” was demonstrated together with the calculation of the Fermi energy. If “ALL” is used DOS and IDOS as well are presented.

The package TwoAxisListPlot.m of Mike Honeychurch is used for the case ALL (see: http://library.wolfram.com/infocenter/MathSource/7507)

GOStore  (1)