[Wien] PBE vs mBJ

[tran at theochem.tuwien.ac.at]

Hi,

mBJ was made to be good for band gaps only, such that there is
no reason to expect better results than PBE for other properties
like EFG. So, in a publication this would justify to consider the EFG
from PBE instead of mBJ.

FT

On Friday 2017-07-21 16:45, Marcelo Barbosa wrote:

>Date: Fri, 21 Jul 2017 16:45:21
>From: Marcelo Barbosa <marcelo.b.barbosa at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] PBE vs mBJ
>
> Dear Sirs,
>
> I’m interested in simulating the EFG at impurity sites in wide band gap semiconductors and their impact in the density of states.
> I’ve been using the PBE functional to optimize the structure but then I used to mBJ potential to get a better band gap and density of states.
> However, the EFG values change considerably from PBE to mBJ, being the PBE results the ones closer to the experimental values.
> Therefore, I would like to ask if I can consider the EFG values from PBE and the density of states from mBJ or if this is not a good approach.
>
> Thank you very much.
>
> Best regards,
> Marcelo
>
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