[Wien] need your help please

[Víctor Luaña Cabal]

On Thu, Sep 10, 2015 at 03:48:01AM -0700, sikander Azam wrote:
> Resp. Prof. Víctor Luaña
> Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
> band gap, but when I doped Nitrogen at Oxygen site then I get metallic
> nature. This is the confusion.

Sikander,

Then you are trying to simulate a N:SiO2 system.

You must explore the concentration of the N impurity in your SiO2 host
and how to model the charge compensation of replacing the original O(-2)
center by a N(-3) one. SiO2 is basically an ionic system, after all. No
doping at small concentrations will transform that.

Good luck,
          Víctor