GroupTheory`

GTDensityOfStates

GTDensityOfStates[Hamiltonian,structure,parameters]

calculates and plots the density of states for a given Hamiltonian.

Details and Options

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}

	nt	refinement parameter k-mesh (see also GTBZPointMesh).
	scaleK	scaling factor k-mesh (see also GTBZPointMesh).
	[emin,emax]	energy interval for DOS calculation.
	ne	number of energy points in energy interval.
	σ	width of the Gaussians (if σ = 0 the energy step width is used).
	scale	The 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
GOFermiEnergy	0	Calculates the Fermi energy
GOPhotonic	False	Distinguishes between the calculation of an electronic or a photonic bandstructure
GOPlotDos	"DOS"	Plots density of states
GOStore	0	Stores the DOS, if a file name is given
PlotLabel	"Density of states"	Option of ListPlot
PlotRange	All	Option of ListPlot
PlotStyle	RGBColor[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.

Examples

open allclose all

Basic Examples (1)

First load the package:

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 basis.