GROUP THEORY SYMBOL

GOFatbands

GOFatBands
is an option to to select the orbitasl for a fat bands plot.

DetailsDetails

  • Sometimes it is necessary to align the calculated band structures energetically with results from literature or other own calculations. For that purpose the whole band structure can be shifted by a value defined by GOShift.
  • Typical values for GOShift are:
  • {"d",{5,6,7,8,9}}selects the p orbitals from a Hamiltonian with s p^3d^5 basis .

    • GTFatBandsPlot

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package :

In[1]:=
Click for copyable input

TH TB Hamiltonion in two-center form for the fcc structure with s p^3d^5 basis is read from the file. The parameters for Cu are taken from the database.

In[2]:=
Click for copyable input

The parameters of the hamiltonian are substituted by the values for Cu.

In[3]:=
Click for copyable input

The standard k-path for the fcc structure is generated.

In[4]:=
Click for copyable input

Bands are calculated with eigenvectors.

In[5]:=
Click for copyable input

Plot of the bandstructure with fat bands.

In[6]:=
Click for copyable input
Out[6]=
Top