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