[Wien] Energy of 4f levels in paramagnetic bands
pluto
pluto at physics.ucdavis.edu
Mon Feb 20 12:19:26 CET 2023
Dear All,
I am calculating one of the Kagome materials. It includes a 4f element.
I need non-magnetic bands, because my experiments are made above the
magnetic transition temperature. People typically use U around 6 eV on
the 4f level for this material. I know that paramagnetic phase of
local-moment 4f compound is more complicated, but people often
approximate it with non-magnetic DFT bands.
The problem is that without FM the 4f bands are not exchange split and
they land around the Fermi level, obscuring the interesting valence
bands. And with magnetic calculation (runsp) all non-4f bands are
slightly exchange split, which I need to avoid.
Is there a way to artificially shift the 4s level somewhere? Or just to
remove them, treat them as core? I understand these kind of procedures
are called the "frozen core approx.".
Best,
Lukasz
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