[Wien] Large band gap in LDA+U

[Laurence Marks]

For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler).

Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a
guess.

On Thu, Feb 20, 2020 at 9:25 AM Ali Baghizhadeh <ali.baghizhadeh at ua.pt>
wrote:

> Dear Wien2k users
>
> I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19,
> with PBE potential. To do so, I used spin polarized AFM calculation by
> breaking symmetry of lattice to have opposite spin directions for Fe. Then
> after convergence of scf, I did optimize atomic positions. In PDOS plot, it
> shows metallic behavior, while experimentally, I expect something like 1.6
> eV band gap. Then I used LDA+U, from 1 ev to 6 ev, the PDOS shows band gap
> of 3.2 eV no matter which U chooses for spin up Fe, and again metallic
> phase for spin down Fe. I do not know how to resolve my problem, and what
> parameters or steps might be wrong and I have to check? Any comment will be
> really appreciated.
>
>
>
> Sincerely
>
> Ali Baghi zadeh
>
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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