- #1
gdumont
- 16
- 0
Hi,
I have the following problem :
I generate GaAs (zinc blende structure) supercells, and then I want to replace some As atoms by N atoms. Let's say I have fcc conventional cell repeated twice in the x, y and z direction so that I have a total of 64 atoms, 32 of Ga and 32 of As. 8 atoms per conventional cell times 2x2x2 = 64. Then I replace 2 of the As atoms by N atoms so that there are
[tex]
\frac{64!}{2! 62!} = \frac{64 \times 63}{2} = 2016
[/tex]
possibilities. Of course since the supercell is repeated to infinity there will be a lot of equivalent configurations.
My question is: Is there any way using group theory to determine which of the 2016 possible configurations are equivalent?
If no one knows the answer can anyone suggest a good book about group theory applied to crystal structures?
Thanks!
I have the following problem :
I generate GaAs (zinc blende structure) supercells, and then I want to replace some As atoms by N atoms. Let's say I have fcc conventional cell repeated twice in the x, y and z direction so that I have a total of 64 atoms, 32 of Ga and 32 of As. 8 atoms per conventional cell times 2x2x2 = 64. Then I replace 2 of the As atoms by N atoms so that there are
[tex]
\frac{64!}{2! 62!} = \frac{64 \times 63}{2} = 2016
[/tex]
possibilities. Of course since the supercell is repeated to infinity there will be a lot of equivalent configurations.
My question is: Is there any way using group theory to determine which of the 2016 possible configurations are equivalent?
If no one knows the answer can anyone suggest a good book about group theory applied to crystal structures?
Thanks!