[Wien] about the fermi level

[Yushan Wang]

thanks for all of your email.
I really tried  many times, the results were the same:
the N - 2p states dominate  the top of the valence band , but most of them
are above the fermi level, which makes meaningless other calculations
 of optical properties. I do not know why many papers kept silent for this
question, please see: science VOL 293 13 JULY 2001.

yushan wang


On Wed, 29 Oct 2003,
Stefaan Cottenier wrote:

>
> > for pure TiO2, its total valence band is below the fermi level as it
> > should be for a semiconductor.  for a nitrogen doped TiO2, it should
> > be
> > a semiconductor too, but the calculated DOS shows that some valence
> > bands
> > are above the fermi level. who know why?
>
> 1) Is the percentage of Ni in your unit cell comparable to experiment?
> (with a 2x2x2 supercell you might have e.g. 8% of Ni, while
> experimental doping is maybe 0.5 % ...?)
>
> 2) Do LDA and GGA give the same result? (what you observe might be an
> LDA- and/or GGA-failure)
>
> Stefaan
>
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