[Re:01] f-electrons treatment in AkaiKKR

Posted on : February 15, 2023 (Wed) 19:46:29

by Vitaliy

Normally, one treats RE elements with f-electrons as core states. That means lmax=2. If you treat them with lmax=3, then f-states will appear almost at the Fermi level which wrong and is a common problem for f-elements and DFT. In this case one needs to use other code where DFT-U (Hubbard U correction) is implemented (some FLAPW codes: Wien2k, Elk, exciting, etc.). There, you can artificially split f-states into higher and lower energies. But bear in mind that for the light rare earths this is a tricky task.