GROUP THEORY SYMBOL

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.

DetailsDetails

  • 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

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Read the TB parameterset for Cu.

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Read the predefined Hamiltonian for the fcc structure.

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

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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

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Data for the Fermi surface

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