[Wien] Need your help

[Aftab Khan]

kindly tell how i would get master in wien 2kif you have any simple way to tell 


     On Thursday, August 13, 2015 4:46 PM, sikander Azam <sikander.physicst at gmail.com> wrote:
   

 Resp Sir Laurence MarksThank sir for the reply.Regardssikander
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-GyorgiOn Aug 13, 2015 06:36, "sikander Azam" <sikander.physicst at gmail.com> wrote:

Resp. AllI 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 regardssikander

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