Dear users, I have one query about the on-site Coulomb interaction parameter apply to the La system. For La, the electronic configuration is [xe] 6s2 5d1 and in the research papers, I observed that they mention that the U parameter they applying on the La 4f shell. While in the electronic configuration we don't have 4f state also in pseudopotential the occupancy is something like 5d: 0.9999 and in 4f: 0.0001 (as the pseudopotential mention in the paper) I am doubtful how this U interaction applies on the 4f. I'll be very thankful for clarifying this doubt.
Thanks and regards, Poonam Sharma ------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India.
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