GOTbBasis
GOTbBasis
is an option to control the construction of symbols for the two-center tight-binding parameters.
Details
- The symbols of the two-center tight-binding parameters are constructed in the form usually used in literature (
,
,
). If a crystal with only one type of atoms is described in the tight-binding picture, this nomenclature is unambiguous. If the basis contains more than one type of atom a superscript explains, which atoms interact, i.e. for GaAs:
,
,
,...- Typical values for GOTbBasis are:
-
0 Surpresses superscript of element names string Writes superscripts with element names - string is usually the name of the compound.
- This option is used by:
GTTbHamiltonianElement 
GTTbHamiltonianRS GTTbMatrixElement GTTbParameterNames GTTbRealSpaceMatrix GTTbSymbol2C GTTbToFortran GTVibSetParameters GTVibTbToPhonon GTVibTbToPhononRule
Examplesopen all
Basic Examples (8)
| In[1]:= |
| In[2]:= |
Tight-binding interactions can be expressed in two-center form.
The interaction is not specified.
GTTbSymbol2C constructs the symbol from angular momentum information.
Now the interaction is specified by a superscript.
| In[1]:= |
Now the interaction is specified by a superscript.
A larger set of parameters is generated, if the basis consists of more atoms.
If different types of atoms appear we have to distinguish the tight-binding parameters accordingly. GaAs will be described by a basis set of s,p,s* orbitals for Ga and As.
atom1 = {"Ga", {"s", "p", "s*"}}; atom2 = {"As", {"s", "p", "s*"}};
| In[1]:= |
We construct the interaction of Ga and As for the next nearest neighbor interaction.
The option allows to specify the interaction.
The information to construct the superscipt is taken from the lists atom1 and atom2 in this case.
| In[4]:= |
| In[5]:= |
For the correct Hamiltonian we have to distinguish the two types of atoms.
