GroupTheory`
GroupTheory`

GTTbSymmetryPoint

GTTbSymmetryPoint[] performs the symmetry analysis at kpoint for the bands [min,max]. The eigenvectors are stored in wave. group is the point group of the system and ricpbasis the basis of the reciprocal lattice. 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:
  • GOVerbose FalseControls additional output of information
    GOIrepNotation "Bouckaert"Selects notation for irreducible representations
    GOSpinOrbitFalsepresence of spin-orbit coupling
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.6

Examples

open allclose all

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 list of orbitals is given by

    Options  (3)

    GOVerbose  (1)

    GOIrepNotation  (1)

    GOSpinOrbit  (1)

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