GroupTheory`
GroupTheory`

GTTbSymmetrySingleBand

GTTbSymmetrySingleBand[eigenvector,orbitals, character table] performs the symmetry analysis for the band defined by the eigenvector. The point group of the system has character table. orbitals are the Cartesian real spherical harmonics with respect to the basis set of the calculation.

Details and Options

  • The following options can be used
  • GOVerboseFalseoutput of additional information.
    GOSpinOrbitFalsespin-orbit coupling taken into account.
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.6

Examples

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Basic Examples  (1)

First load the package:

Read the wavefunctions

  • See example to GTTbSymmetryBands : the 50th component of wave corresponds to the X point. The 4th and 5th bands belong to X5.

    • The symmetry group at X is D4h. Thus we need the corresponding character table.

    We construct a list of orbitals which form the basis for Au.

    Both bands belong to the irreducible representation X5.

    Options  (2)

    GOVerbose  (1)

    Additional information is printed. This allows to control the result.

    GOspinOrbit  (1)

    Option is necessary for calculations with spin-orbit interaction. See book chapter 9.6, p.235.