[Wien] GaP wurtzite

[Luis Ogando]

Dear Prof. Tran,

   Thank you for your comments !!
   Yes, mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry.

   The experimental gap is around 2.1 eV and I got this value with mBJ +
LDA but with the CBM at M.
   When using mBJ + PBE, I get a direct gap of ~ 1.8 eV. Well, I agree that
it is not so bad, but after the change to an indirect gap with mBJ+LDA, I
am a little worried about what happens to the other symmetry points.
   Thank you again.
   All the best,
                  Luis



2016-05-25 10:52 GMT-03:00 <tran at theochem.tuwien.ac.at>:

> Hi,
>
> If mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry, then you
> could try mBJ at the PBEsol geometry.
>
> But anyway, what do you mean by "good" or "not good"? What is the
> disagreement between mBJ and experiment?
>
> F. Tran
>
> On Wednesday 2016-05-25 15:13, Luis Ogando wrote:
>
> Date: Wed, 25 May 2016 15:13:40
>> From: Luis Ogando <lcodacal 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] GaP wurtzite
>>
>>
>> Dear Wien2k community,
>>
>>    I have calculated the band structure of GaP in the wurtzite phase with
>> PBE and LDA. After the cell optimization with the correspondent XC
>> potential, I got a direct gap structure with underestimated gap value.
>>    The direct gap result is the expected one (
>> dx.doi.org/10.1021/nl304723c | Nano Lett. 2013, 13, 1559−1563 ) and, in
>> order to improve the gap value, I calculated the band structure with mBJ
>> (P-semiconductor).
>>     When I use mBJ + LDA I got a very good value for the gap, but it
>> becomes indirect (CBM at M). When I use mBJ + PBE, the gap keeps direct,
>> but its value is not that good.
>>    Well, I would appreciate if someone could give me any suggestion about
>> how to get a good gap without changing its "character".
>>    All the best,
>>                 Luis
>>
>>
>>
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