[Wien] Band structure after mBJ potential

Jameson Maibam j.maibam_official at yahoo.com
Mon Jul 9 05:55:14 CEST 2012


Dear wien2k users
I have calculated the mBJ potential of monoclinic ZrO2 which has a band gap of ~6.0ev in experimental findings as well as in earlier reported GW calculation with the help of the procedures given in the userguide of wien11.1. ZrO2 with the help of ordinary LSDA is calculated differently. I have found that the bandstructures of these two looks exactly the same and are naer about 4ev. It seems that mBJ potential work has no contribution. Kinly help me.

Yours sincerely
Jameson Maibam
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