[Wien] Projecting DOS onto cubic D-orbitals

Thomas Claesson tcl at kth.se
Mon Jul 31 14:41:06 CEST 2006


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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