[CP2K-user] [CP2K:18667] PDOS PBE+U

[alberto]

Dear CP2K users,
I tried to calculate the YAG band gap using the Hubbard parameters (PBE+U)
I am attaching the input.
I used U_eff for the 3d orbitals of Y equal to 9 eV and for the 2p orbitals 
of O U_eff=10 eV.
I don't know if these values make physical sense.
I found these values through trial and error until I was able to reproduce 
the experimental band gap (6.4 eV).
Hubbard's parameters can be calculated on Quantum Espresso, but from what I 
understand they are not transferable. Furthermore, it would be good to 
always calculate them ab initio because they are parameters strongly 
dependent on the site that the atom occupies in the crystal as well as on 
the atomic species itself.
I report the comparison between PDOS calculated in the literature and those 
I calculated.
In addition I add the comparison with the functional hybrid HSE06 with 
which a band gap value around 6.2 eV is found.

[image: Screenshot from 2023-04-14 19-13-09.png][image: Screenshot from 
2023-04-14 19-13-49.png]
[image: Screenshot from 2023-04-14 19-27-31.png]   
Thank you

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