[Pw_forum] pseudopotential for Ce
fabris at democritos.it
Mon Mar 30 16:22:38 CEST 2009
you can find at this address (www.democritos.it/~fabris/Ce4_ps_f1d1-pbe-rc1.0.uspp.UPF)
a PBE pseudopotential for Ce we have used in our recent studies of
ceria. Please note that I have tested the pseudo on the properties of
CeO2-based materials only. As you know, in general, compounds based on
cerium may display quite intriguing properties (subtle transitions in
metallic cerium as an example) and I am not sure how well this pseudo
work for systems other than cerias.
The pseudo includes semicore states 5s and 5p in valence. You can find
more details into the PP files. In my experience, adding more
projectors to the f channel made very little difference. Moreover,
one of our collaborators experienced with pseudos in ionic
configurations (+3.5), which gave very similar results and
transferability of the pseudo in the neutral configuration.
Hope this help. Do not hesitate to contact me if I can be of any help.
Theory at Elettra Group
CNR-INFM DEMOCRITOS National Simulation Center
c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE
email: fabris at democritos.it tel: +39 040 375-8735 fax: -8776
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