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Tight Binding Hamiltonian and Potential (U) 
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#1
Feb1614, 11:35 PM

P: 8

Hi All,
Greetings ! Here is what I wish to know. Specifying a tight binding hamiltonian requires values of potential (U). Consider a 3d solid. If I have potential profile in x direction (U1, U2, U3...so on) can I directly plug in these U values into the tight binding hamiltonian or do I need to do some transformation (like change of space etc) before I can plug in 'potential values vs X' into Hamiltonian. Thanks, Arya 


#2
Mar1514, 04:14 AM

P: 33

Yes,I think you can directly plug in these V(x) values into the tight binding hamiltonian.Because potential function meets the superposition principle.



#3
Mar1714, 02:11 AM

Sci Advisor
P: 3,593

The tight binding hamiltonian is an empirical effective hamiltonian which is parametrized in such a way as to give correct energies for the lowest eigenstates of the hamiltonian. Excited atomic states also make a contribution, also to the potential. So there is no 1 to 1 correspondence between some potential in the full hamiltonian and the U's appearing in the tight binding approximation.



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