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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