Modified Becke-Johnson functional (MBJ)

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amirnatan · #1 Post by **amirnatan** » Wed Jul 18, 2012 3:45 pm

I am trying to calculate the band structure of GaN with the Modified Becke-Johnson functional. I use VASP 5.2.12 with the self-consistent c parameter estimation. However, it seems that the resulting gap strongly depends on the PAW PBE pseudoptential of Ga and in any case all of them do not reproduce the results of the original MBJ article (PRL 102, 226401 (2009)) by F. Tran and P. Blaha.

Any help would be appreciated !!

Amir

tlchan · #2 Post by **tlchan** » Thu Jul 19, 2012 5:00 pm

Maybe this previous post is helpful.

amirnatan · #3 Post by **amirnatan** » Tue Jul 31, 2012 3:30 pm

Hi,

Thanks - this was helpful.

Amir