[Wien] Projecting DOS onto cubic D-orbitals

[Gerhard Fecher]

The notation eg (doubly degenerate, even parity) corresponds if restricted by l=2 to dx2-y2, dz2 angular parts of the wave functions (but be aware, other orbital angular momenta like d should contribute also to eg).
t2g (triply degenerate, even parity) corresponds to dxy, dxz, and dyz angular parts.

the real orbitals dx2-y2, dz2, dxy, dxz, dyz can then be sorted for any other symmetry, you may check the symmetry of the Gamma-point
of youre crystal structure from some symmetry textbook, where you may also find which ml (-2,-1,0,1,2) contributes to the symmetry orbitals. 
If you are off the Gamma point, then the d-wave functions are even in cubic cases not longer characterizable by eg and t2g, but it may still make sense to check which band has a particular symmetry and how the splitting of bands is affected by different symmetry.
 
The question whether it makes sense to use cubic symmetry orbitals can be answered as follows:
In general NO
In particular cases YES
It depends what you like to explain.


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Thomas Claesson
Gesendet: Mo 31.07.2006 14:41
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Projecting DOS onto cubic D-orbitals
 
Dear Wien users and developers!

I have a question regarding projection of DOS onto cubic orbitals. I am
working on a case where the symmetry is rhombohedral (AF-II NiO), hence
not cubic. I would like to know what happens if one in this case tries to
project the calculated DOS onto cubic Ni d-orbitals like d-eg and d-t2g?
What would one see then? I suppose that it is not possible to compare a
DOS projected in this way with the partial NiO DOS calculated for the
non-distorted cubic NiO structure??

Any comments or suggestions are welcome!

Thanks for your replies in advance!

Best regards,
Thomas Claesson

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