[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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