Resp Sir Laurence Marks Thank sir for the reply. *Regards* *sikander* On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks <l-ma...@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.physi...@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 >> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
