Resp. Prof. Víctor Luaña Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV band gap, but when I doped Nitrogen at Oxygen site then I get metallic nature. This is the confusion. Regards sikander
On Thu, Sep 10, 2015 at 3:24 AM, Víctor Luaña < vic...@fluor.quimica.uniovi.es> wrote: > On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote: > > Dear user > > I am doing calculations on silicon dioxide, but When I make the > supercell, > > and replace Oxygen by Nitrogen. This give me metalic nature, > > Please help me in this regards > > Sikander, > > Silicon nitride, Si3N4, exists in nature as a ceramic and very hard > material. The description in your e-mail does not corresponds to this > compound. Try to revise your ideas on chemistry. The cif of Si3N4 can > be found in the "Crystallography Open Database" > > <www.crystallography.net> > > Regards, > Dr. Víctor Luaña > -- > . . "In science a person can be convinced by a good argument. > / `' \ That is almost impossible in politics or religion" > /(o)(o)\ (Adapted from Carl Sagan) > /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor > / '`'` \ que lo malo, porque la mediocridad no es un grado, es una > | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 > | |'`'`| | (Mediocre is worse than good, but it is also worse than > \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) > ===(((==)))==================================+========================= > ! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of > problems, > ! Departamento de Química Física y Analítica ! the urgent and the > important. > ! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not > important, > ! e-mail: vic...@fluor.quimica.uniovi.es ! and the important are never > ! phone: +34-985-103491 fax: +34-985-103125 ! urgent. > +--------------------------------------------+ (Dwight D. > Eisenhower) > GroupPage : http://azufre.quimica.uniovi.es/ > _______________________________________________ > 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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