[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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