[Wien] PBE vs mBJ

[fatima DFT]

In addition to this query: For thermoelectric properties, Should we
consider LDA/GGA/PBE/../ or can use mBJ if mBJ gives band gap in the
vicinity of experimental value?


On Fri, Jul 21, 2017 at 8:28 PM, <tran at theochem.tuwien.ac.at> wrote:

> 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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>
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