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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