How to read a band structure !

  • Thread starter Grenada
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  • #1
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Hi!

I'm new here...

I'm going to go right to the point. I know that when you take atoms and get them closer together, the discrete energy levels turn into bands. But when I'm facing a band structure plot, such as this one (band structure of aluminum nitride in wurtzite structure):

[PLAIN]http://img191.imageshack.us/img191/8397/image7bp.png [Broken]

Is there a way for me to say that this line corresponds, for example, to the 2p states, and this other line corresponds to the 3s states?

Namely: how can I read such a plot, and find the correspondance between the electronic configurations of the atoms involved, and the energy bands I see?

Thanks a lot, I'm getting confused here!
 
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Answers and Replies

  • #2
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I have never been particularly involved in band structure calculations. However, from what I know, reading off the contribution of each atomic orbital from the E vs. k graph doesn't seem to be possible. Whatever program that does the band structure calculation, I think it should be able to calculate the eigenstate(at least something like Kohn-Sham orbitals?), which will allow you to identify each orbital.
 

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