Self-interaction-corrected electronic structure of Fe-based single-ion magnetic molecule*

Density-functional theory (DFT) has been successful in predicting properties of various systems ranging from molecules to solids. However, self-interactions of electrons that do not cancel out in local and semi-local approximate exchange-correlation functionals, impede accurate prediction of properties. Recently, an effective way to perform self-interaction correction (SIC) has been proposed using localized Fermi-Lowdin orbitals (FLO) by introducing a Fermi orbital descriptor for each occupied orbital. We apply this method to a Fe-based single-ion magnetic molecule with large magnetic anisotropy barrier, using FLOSIC code, in order to study electronic and magnetic properties. We discuss calculated projected density of states as well as an energy gap between the highest-occupied molecular orbital (HOMO) and the lowest-unoccupied molecular orbital (LUMO) for the ground-state spin configuration. We further compare our SIC-calculated result to DFT calculations without SIC and DFT+U calculations.