I am currently performing calculations on Ce-doped YAlO₃ and have reached the DOS (Density of States) analysis. I am using VASP for the calculations and VASPKIT for plotting the DOS. The issue I encountered is that the Fermi level differs significantly from the VBM (Valence Band Maximum), whereas the literature results align almost perfectly.
Below is my INCAR file from the SCF calculation. Could you help me identify any mistakes in my process?
There is nothing wrong with your calculation. The 4f states form an impurity band in the gap of the pure YAlO_3, the width of which is due to the weak hybridization with the oxygen 2p orbitals.
I enclose a similar figure from an article by Brik et al. in "Optical Materials", Volume 113, March 2021, 110843
In the literature result you quote, the energy zero was arbitrarily set at the top of the valence band. It is not the Fermi level, since there is still one f
electron in the lowest impurity band. What counts here are the relative energies of the components of the DOS, and your values concord with the ones from the literature.
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