[Wien] query about unmodified BJ potential

Gavin Abo gsabo at crimson.ua.edu
Sat Apr 25 17:35:50 CEST 2015


>     I am doing mBJ calculation for a ternary semiconductor. There are
>     four options for different parametrization of mBJ:
>
>     0: Original.....
>     1: New parametrization (Koller.........
>     2:   New parametrization for semiconductors ........
>     3: Unmodified BJ potential (Backe.........)
>
>     I got  reasonable band gap using unmodified BJ potential, option
>     3, than other options.
>     My query is that: Should I put unmodified BJ potential as mBJ
>     potential in paper
>

No

>     or write simply unmodified BJ potential without mentioning mBJ
>     potential?
>

Yes, but it should not be necessary to write unmodified.  You could 
simply mention that you used the Becke-Johnson (BJ) potential and cite 
the article J. Chem. Phys. 124, 221101 (2006).
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