[Wien] GaP wurtzite

[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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