[Wien] d-eg orbitals are not effected by applying Ueff

[pieper]

Not really a comment, just a few questions one might consider (I 
probably would, but I am half an expert at best):

I understand that this is an alloy? If yes, what kind of supercell do 
you use to model the system? Are these t2g and eg symmetries actually 
present in all possible configurations within the alloy (probably not)? 
Is it possible that the symmetry you artificially impose is at the 
bottom of this? Why do you believe that U should act in the same way on 
different symmetries? Could it be that localizing t2g pays off much 
better than eg? Did you try other configurations / supercells / 
symmetries?

Best regards,

Martin Pieper

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 26.01.2017 19:17, schrieb venkatesh chandragiri:
> Dear Prof. Lyudmila Dobysheva
> 
> Thanks for your reply. There was a old paper on this alloy, which show
> similar kind of results, ie. deep pseudo gap with finite states at Ef.
> please see the link below
> 
> http://iopscience.iop.org/article/10.1088/0305-4608/12/2/009/meta [1]
> 
> In this article they discussed the raise in resitivity using the Mott
> theory of electron localization when electrons are captured by these
> states around Ef, so called localised states.
> 
> However, I want to apply U for the Co-d states in order to explain the
> raise in resistivity at low temperatures by creating artificial gap.
> But although, I applied U= 5 eV on Co-d states, d-t2g states are only
> moved well below the Fermi level while d-eg are not effected. This
> leads to presence of finite states from d-eg at Ef.
> 
> please share any idea you have about this..
> 
> Can someone has any another comment on this..?
> 
> thanks
> 
> venkatesh
> 
> Links:
> ------
> [1] http://iopscience.iop.org/article/10.1088/0305-4608/12/2/009/meta
> 
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