[Wien] discussion about YBCO and Bi-2212 by MBJ+U

[Rocquefelte]

Did you try to do only LDA+U for these two systems, instead of MBJ+U?
Indeed, by simply adding an Hubbard term you will open the band gap of 
these Cu2+ (d9) systems.
Regards

Xavier


Le 3/11/2013 9:20 PM, ali ghafari a écrit :
>
> Dear Peter Blaha and users
>
> I have calculated the electronic structure of undoped YBCO and Bi-2212 
> by MBJ+U where both compound have two CuO2 planes. For YBCO the 
> calculation leads to AFM ground state with a gap of 1.5eV by U=8eV. 
> While the calculations of Bi-2212 reveal metallic properties instead 
> of AFM. I have tried to repeat calculations by U=12 but unfortunately 
> it also leads to metallic properties. By considering U for other atoms 
> such as Bi,  Sr, and Ca the calculations again leads to metallic 
> properties. However all calculations have been performed by AFM (i.e. 
> considering two opposite spins for Cu).
> What's your advise?
> Best Regards
> Ali
>
>
>
>
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