[Wien] crystal indices and bandstructure route of NiO

[Peter Blaha]

1) In example_structfiles there is a AFM CoO example.
2) checkout eg. our papers (hybrid-DFT) on that
3) of course, in normal GGA the gap is much too small (or metallic).
Use LDA+U, hybrid-DFT or TB-mBJ potentials to get this right.

Am 15.05.2011 06:33, schrieb bruce.tian:
> Dear all:
>
> I have three questions:
>
> 1.In calculation of AFM A-type NiO how to decide a crystal indice exactly and 
> convinently?
> 2.For AFM NiO which one is the best route in Brillouin zone for plotting a 
> bandstructure?
> 3. In DOS calculation, is the intensity of high energy unoccupied states, 
> such as 5eV above Fermi level, low estimated by DFT?
>
> Thanks for your help beforehand.
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] crystal indices and bandstructure route of NiO

[bruce.tian]

Dear all:

I have three questions:

1.In calculation of AFM A-type NiO how to decide a crystal indice exactly
and convinently?
2.For AFM NiO which one is the best route in Brillouin zone for plotting a
bandstructure?
3. In DOS calculation, is the intensity of high energy unoccupied states,
such as 5eV above Fermi level, low estimated by DFT?

Thanks for your help beforehand.
-- next part --
An HTML attachment was scrubbed...
URL: