PDOS PBE+U
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alberto
Apr 14, 2023, 1:33:03 PM4/14/23
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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.
Thank you
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.
Thank you
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