GROUP THEORY SYMBOL
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:
-
GOTbBasis 0 Supresses superscripts with element names - See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica