[CP2K-user] [CP2K:18330] PDOS

['Debmalya Ray' via cp2k]

Hi Alberto,
This is well known that PBE underestimates the bandgap. I tried to do some
HSE06 calculation recently but it was really slow for my system. You could
try to use some PBE+U calculation and you will have better agreement with
experimental values. If it's an oxide system I would recommend using ~U= 4
eV for Yb 4f orbitals.

Best,
Debmalya

On Sat, Jan 14, 2023 at 12:26 PM alberto <albesantonocito at gmail.com> wrote:

> Hi cp2k users,
> I run a PDOS calculation with PBE functional for the Yb:YAG system.
> Unfortunatley the band gap is understimated and it has an approximate
> value of 4 eV rather than about 6.4 eV.
> This what I see (in black O,  in red Y, in green Al and in blu Yb)[image:
> Schermata del 2023-01-14 21-09-07.png]
> This is the band gap of YAG of 6.4 eV which I expect also for Yb:YAG.
> [image: Schermata del 2023-01-14 20-43-54.png]
> I think that GGA functionals are at a too much lower theory level for
> accuratley describe the energy gap and consequently the 4f energies
> splitting of Yb(III) which finally I want to calculate.
> I would want to try the hybrid functional HSE06, but I don't know which
> pseudopontentials are correct to use for O, Al, Y, Yb.
> I don't find the HSE06 pseudopotentials for Y, Al, O, Yb.
> I attach my input for PDOS calculation with PBE.
> There are evident mistakes?
> Sorry but this is one of the first times that I perform PDOS calculation
> in general.
>
> Thanks a lot
>
> Alberto
>
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