[Wien] GaP wurtzite

[Luis Ogando]

Dear Prof. Tran,

   First of all, thank you very much for your help.
   Unfortunately, mBJ at the PBEsol geometry did not solve my problem.
Despite of giving me structural parameters between the LDA and PBE results,
mBJ with PBEsol at the PBEsol geometry gave me a gap of 1.82 eV at M (CBM)
for GaP in the wurtzite structure.
   Do you have any other suggestion or do you believe that this is the best
we can do ?
   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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