GroupTheory`

GTBandsDOSPlot

GTBandsDOSPlot[band structure, density of states, number of bands]

creates a combined plot of band structure and different representations of the density of states.

Details and Options

The band structure is calculated along symmetry lines in the Brillouin zone by means of GTBands. The density of states can be calculated by GTDensityOfStates or GTPartialDOS.
The command can be applied to band structures from tight-binding or plane wave electronic structure Hamiltonians, but can be used for photonic band structures as well. The representation of partial DOS is restricted to tight-binding Hamiltonians.
The parameter number of bands describes how much bands should be plotted from the band structure data set.
The following options can be given:

PlotRange	All	Option of ListPlot
Filling	5	Option of ListPlot
FrameLabel	{{" ","Energy (eV)"},{"DOS (states/eV/spin)"," "}}	Option of ListPlot
PlotLabel	{Bands, DOS / IDOS, partial DOS}	Option of ListPlot
GOShift	0	energy shift
PlotStyle	RGBColor[0, 0, 1]	Option of ListPlot
GOFermiEnergy	-100000	Fermi energy for plot in band structure
GOVerbose	False	controls output of additional information
GOPlotDos	"DOS"	selects style of plot
GOPlotGrid	{800, 400, 40}	parameters for plotGrid

The command plotGrid is used for the combined figures. Author is "Jens". See Mathematica stack exchange https://mathematica.stackexchange.com/a/6882/53872
If GOPlotDos is set to "PDOS" or "ALL", FrameLabel, PlotLabel, and PlotStyle contain information to two plots, or three plots i.e. the definition deviates from the standard in ListPlot. Check examples below.
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 1.2. A detailed description does not appear in the book.

Examples

open allclose all

Basic Examples (5)

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

Choose the path in Brillouin zone and calculate the band structure.

Bands can be stored also to a file for later use.

bands contains the information for a band structure plot and is used in GTBandsPlot.

The DOS can be calculated using GTDensityOfStates or GTPartialDOS.

Partial DOS is calculated which contains a complete set of information.

Combined plots are created. The band structure and DOS are taken from the files

Plot band structure and DOS (1)

Plot band structure, DOS and integrated DOS (IDOS) (1)

Plot band structure and partial DOS (1)

Plot band structure, DOS, integrated DOS and partial DOS (1)

Options (6)

FrameLabel, PlotLabel, and PlotRange are options of Mathematica's plot functions and are not discussed here. The usage deviates from the standard in ListPlot. Check the examples for a proper setting.

Filling (1)

Filling is an option of ListPlot used to define filling under curves. You can custom your plot accordingly.

GOShift (1)

Shifts all energies of the bands structure by a constant amount. Note, in the moment the shift is not applied to the DOSes.

GOFermiEnergy (1)

The Fermi energy is calculated during the calculation of the density of states. It can be provided to the plots and it is indicated in the band structure only.

GOPlotDos (1)

The standard setting for GOPlotDos is "DOS". Additional possible settings are "IDOS", "PDOS" and "ALL". All versions are demonstrated above.

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

GOPlotGrid (1)

The command plotGrid is used for the combined figures. Author is "Jens". See Mathematica stack exchange https://mathematica.stackexchange.com/a/6882/53872

The option is used to set the plot size and the with of the boundary region.