[Wien] Error while treating Sm 4f states as core

[Anup Shakya]

Dear Prof. Laurence,

Thank you for your question. I have performed some magnetic measurements on
the sample for which I am doing DFT calculations, which suggests Sm to be
in Sm+3 state. At the same time I have performed ARPES measurements on the
single crystalline material, and from the ARPES measurements (which I have
performed) and the previous ARPES report on this sample it seems that there
are no Sm 4f states near the Fermi energy. This also suggests that Sm exist
in Sm+3 state. Now since Sm+3 state has an energy far below the Fermi level
around -6 eV and only Sm +2 states lie near the Fermi level (JPS Conf.
Proc. 3, 017038 (2014). So, I wanted to reproduce the band structure by
treating Sm 4f as core states and compare the DFT results  and the ARPES
results. The other reason is that when I am doing GGA+U calculations using
various values of U, the DFT results are not matching with the observed
ARPES spectra. Looking forward to hearing from you.

SIncerely,
Anup Pradhan Sakhya
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