GTBZMPBPointMesh
GTBZMPBPointMesh[file, kmesh, basis]
exports a set of k-points in MPB data format. basis is the reciprocal basis used in the MPB calculation.
Details and Options
- It is possible to calculate the density of states by means of GTDensityOfStatesPlot from band structure data calculated with MPB. The corresponding k-mesh is generated by means of GTBZPointMesh. This data set is exported in a form that can be used in the control files of MPB.
- Be careful with the units of k-points in GTPack and MPB. Note, in GTBZPointMesh the k-points are generated related to Cartesian unit vectors. MPB relates the k-vectors to the reciprocal basis vectors. GTBZMPBPointMesh takes care to recalculate the k-points.
- The following options can be given:
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GOVerbose True Controls output of additional information - See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica. Appendix C
- K. Sakoda, Optical Properties of Photonic Crystals, Springer, Berlin, 2001
Examples
open allclose allBasic Examples (2)
Define a set of k-points to get finally the data for a DOS calculation by means of MPB.
Export the data. The reciprocal basis of the square lattice is given:
In principle it is possible to export also a series of lines. In this case only the k-points itself should be exported. In such a case it is better to use the capabilities of MPB to define the lines.
Hexagonal lattice (1)
We choose the example from Sakoda's book p 57ff. Band structure is calculated by means of MPB.
The reciprocal basis from Sakoda's book was used in the MPB calculation.
The symmetry points expressed in the reciprocal basis vectors are:
By means of: cat head.ctl k_vectors.ctl tail.ctl >hex_DOS.ctl you will get a ctl file to calculate the eigenvalues for the DOS calculation by means of MPB (head.ctl, tail.ctl are given in datasets/MPB).
The eigenvalues for the DOS calculation are already calculated.
