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 >
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