GROUP THEORY SYMBOL
GTTbHamiltonianOnsite
GTTbHamiltonianOnsite[hamiltonian,basis,structure] introduces the crystal-field splitting in hamiltonian constructed with basis for structure.
Details
- During automatic generation of two-center tight-binding Hamiltonians the crystal field splittings are not taken into account, i.e. for cubic structures only one on-site parameter (dd0) occurs for the d-level. GTTbHamiltonianOnsite allows to substitute (dd0) by two parameters (dd1) corresponding to
Corrections are also possibel for hcp structure. - Note, in the moment the module works only for Hamiltonians with spd-basis.
- Parameter values for the one-site energies with crystal-field splitting are given in the "Handbook of the Band Sttructure of Elemental Solids". The splitted on-site parameters are provided in the database TB_Handbook. If the Hamiltonian is modified accordingly, the parametrization uses the correct parameters automatically.
- The following option can be given:
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GOVerbose False Controls the output of additional information - D.A: Papaconstantopulos, Handbook of the Band Structure of Elemental Solids, Plenum Press, New York (2015)
- See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.4.
Examplesopen all
Basic Examples (1)
| In[1]:= |
Load the Hamiltonian for for fcc structure with spd basis.
| In[2]:= |
| In[3]:= |
Create information about the basis.
The complete Hamiltonian can be listed by means of GTHamiltonianList
List the d-d block of the HAmiltonian
All diagonal matrix elements contain the on-site parameter (dd0). Now the splitting is introduced.
