[Wien] Need your help

[Laurence Marks]

Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will
always be metallic (degenerate semiconductor). There is nothing wrong!

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Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Aug 13, 2015 06:36, "sikander Azam" <sikander.physicst at gmail.com> wrote:

> Resp. All
> I am doing calculations on TiO2, I made the super cell and doped Ni. I
> used GGA+U but when the calculations finished this give me the metallic
> nature, but using the GGA+U on TiO2 I got the almost 3.0 eV band.
> Please help me in this regards
> sikander
>
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