[Wien] LDA+U results for CeO2 don't look right
Craig P Plaisance
cplais2 at lsu.edu
Thu Mar 3 00:37:56 CET 2005
I did a calculation on CeO2 using the PBE GGA with LDA+U(AMF) without SO
coupling. I am using U=0.74 and J=0.07. When I looked at the results, the
occupancy of the Ce(4f) states was 0.4 for each spin. Shouldn't the strong
coulomb repulsion between f electrons prevent the other spin state from
being occupied? Am I doing something wrong, or is this the best that LDA+U
can do?
Thanks,
Craig Plaisance
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