GroupTheory`
GroupTheory`

GTFermiSurfaceXSF

GTFermiSurfaceXSF[file,Hamiltonian,kbasis,ndel,list of bands,Fermi energy,information]

calculates the energy band structure for a given list of bands from Hamiltonian in the primitive unit cell in k-space, defined by kbasis on a regular mesh, defined by ndel. The results are stored in file.bxsf as data readable in XCrySDen. information is added to the data.

Details and Options

  • XCrySDen is a crystalline and molecular structure visualization program. It has interfaces to a series of popular electronic structure codes like CRYSTAL, PWscf, and WIEN. Additional converting unitlities allow to convert data from VASP, TB-LMTO-ASA, SIESTA, and CASTEP in the XCrySDen formats. Charge densities and Fermi surfaces, can be therfore easily visualized.
  • GTFermiSurfaceXSF allows the output of data in XCrySDen format to plot the Fermi surface.
  • list of bands selects bands, which will contribute to the Fermi surface.
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, section 9.7.1
  • Description of the XCrySDen software at http://www.xcrysden.org

Examples

Basic Examples  (1)

First load the package:

Read the TB parameterset for Cu.

Read the predefined Hamiltonian for the fcc structure.

The Hamiltonian for Cu is prepared by insertion of the parameter set.

To see that all works correctly, the band structure is calculated. This is not necessary for the construction of the XCrySDen files.

Bandstructure of Cu

Data for the Fermi surface