[Wien] Need your help

[sikander Azam]

Resp Sir Laurence Marks
Thank sir for the reply.
*Regards*
*sikander*

On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks <L-marks at northwestern.edu>
wrote:

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