Dear Wien2k users;

I calculated the gap of a material whose experimental value is unknown.

With GGA+U, mBJ potential and GW, I found that this material is semimetal
(a slight band overlap) but with HF i found it to be semiconductor of very
small gap.

How can I know what is the real nature of the gap of this material?

This calculation is a part of a future paper so I have to put all found
 results (GGA + U, mBJ, GW and HF) in spite of what give deferent nature or
I have to adopt that of the HF since it is a more accurate method?
_______________________________________________
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

Reply via email to