Tight Binding Hamiltonian and Potential (U)

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

    DrDu 4,105
    Science Advisor

    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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