Can You Decode a Band Structure Plot and Identify Corresponding Atomic Orbitals?

In summary, the conversation discusses the process of reading a band structure plot and identifying the electronic configurations of atoms and their corresponding energy bands. The speaker asks for clarification on how to interpret the graph and find the relationship between atomic orbitals and energy levels. The expert explains that this may not be possible and suggests using a program to calculate eigenstates for identification.
  • #1
Grenada
1
0
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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  • #2
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.
 

1. What is a band structure?

A band structure is a graphical representation of the energy levels of electrons in a solid material. It shows the relationship between the energy of an electron and its momentum, and is used to understand the electrical and optical properties of materials.

2. How do I interpret a band structure diagram?

In a band structure diagram, the horizontal axis represents the momentum of the electrons, while the vertical axis represents their energy. The shaded regions, known as bands, represent the allowed energy levels for the electrons. The width of the bands indicates the range of energies that the electrons can have, while the spacing between the bands represents the energy gap between them.

3. What is the difference between a valence band and a conduction band?

The valence band is the band closest to the nucleus and contains electrons that are bound to the atoms. The conduction band is the band above the valence band and contains electrons that are free to move and conduct electricity. The energy gap between these two bands determines whether a material is a conductor, insulator, or semiconductor.

4. How does the band structure of a material affect its properties?

The band structure of a material determines its electrical and optical properties. For example, materials with a wider band gap tend to be insulators, while those with a smaller band gap can be semiconductors or conductors. The band structure also affects a material's thermal and mechanical properties.

5. How can I use band structure information in my research?

Band structure calculations and analysis are important in materials science research, as they provide insight into the electronic and optical properties of materials. By understanding the band structure of a material, researchers can predict its behavior and design new materials with specific properties for various applications.

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