[Wien] about the nitrogen 2p states

[Xiangyuan Cui]

Dear Yushan

I am afraid this is one typical DFT-LDA/GGA band gap problem. The possible
solution is to use either screened-exchange LDA or GW. Unfortunately, these
two approaches are not available on wien2k code.

regards,
Xiangyuan

From: "Yushan Wang" <wys at UDel.Edu>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, November 07, 2003 2:34 PM
Subject: [Wien] about the nitrogen 2p states


>
> Dear users,
>
> in nitrogen doped TiO2, I found the N - 2p states are pinned at the fermi
> level, which make the fermi level inserts into the valence band. this
> results is not reasonable because the N doped TiO2 is still a
> semiconductor. have you had  such experience? and could you give a good
> way to
> solve this problem.
>  yushan
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


---
Outgoing mail is certified Virus Free.
Checked by AVG anti-virus system (http://www.grisoft.com).
Version: 6.0.522 / Virus Database: 320 - Release Date: 29/09/2003