First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction U of elemental Terbium (Tb) metal in the pressure range ~ 0-65 GPa. The resulting first-principles U values with experimental crystal structures enable us to examine the magnetic properties of Tb using a self-consistent DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases -- including hcp, α-Sm, and dhcp -- are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard U substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary U information for other quantum many-body techniques to study Tb under extreme pressure conditions.