GTTbSymmetryPoint

GTTbSymmetryPoint[] performs the symmetry analysis at kpoint for the bands [min,max]. the eigenvectores 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.

DetailsDetails

  • The following options can be used:
  • GOVerboseFalseControls 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

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

In[1]:=
Click for copyable input

Read the wavefunctions

In[2]:=
Click for copyable input
  • See example to GTTbSymmetryBands : the 50th component of wave correspons to the X point.
  • In[3]:=
    Click for copyable input
    Out[3]=
    In[4]:=
    Click for copyable input
    Out[4]=

    The list of orbitals is given by

    In[5]:=
    Click for copyable input
    Out[5]=
    In[6]:=
    Click for copyable input
    Out[6]=
    In[7]:=
    Click for copyable input
    Out[7]=