GTTbRealSpaceMatrix

GTTbRealSpaceMatrix[atom1,atom2,shell]
constructs the interaction of atom1 and atom2 in a tight-binding Hamiltonian in a certain neighbor shell.

DetailsDetails

  • GTTbRealSpaceMatrix calculates the interaction of two atoms in the tight-binding formalism in two-center form, i.e. the matrix is expressed in two-center parameters and the direction cosines DL, DM, DN of the distance vector.
  • shell is the number of the neighbor shell (shell = 1,2,...).
  • The atoms are described by lists
  • atom= {chemical symbol,{angular momenta}}
  • As an example:
  • atom1 = {"Ga",{"s,","p","s*"}}
  • The following option can be given:
  • GOTbBasis0Supresses superscripts with element names
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

In[1]:=
Click for copyable input

Both atoms are of the same sort. A restricted basis set of s and p wave functions will be used.

In[2]:=
Click for copyable input

The interaction will describe a nearest neighbor interaction.

In[3]:=
Click for copyable input
Out[3]//MatrixForm=