[Wien] mbj probem gap

Amine Slassi a.slassi at yahoo.fr
Fri Sep 13 10:19:23 CEST 2013


Hi,

I tried using mbj , I have running the calculation of  materials  pure  ( supercell 2*2*2) I found that the gap is  Eg = 3 eV, and as I made doping of this materails  the gap   is  become  Eg = -99.99 eV ( metalic) , (note that with only GGA I don't found this problem.  just with MBJ)


Cordially
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