First-principles calculation of Hubbard U for Terbium metal under high pressure

Abstract

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interactionUof elemental Terbium (Tb) metal in the pressure range ∼ 0-65 GPa. The resulting first-principlesUvalues with experimental crystal structures enable us to examine the magnetic properties of Tb using a 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 HubbardUsubstantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessaryUinformation for other quantum many-body techniques to study Tb under extreme pressure conditions.

Keywords: Hubbard U; density functional theory; high pressure research; linear response approach; rare-earth metal; terbium.