First-principles Dynamical Mean-Field Theory Study on Elemental Terbium under High Pressure*

Elemental rare-earth metals provide a playground for studying novel quantum phenomena related to electron correlation and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully self-consistent density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate the properties of terbium (Tb) metal under high pressure. We show that the electronic structure of Tb indeed exhibits strong correlation effects, with the calculated electron density of states in good agreement with experimental results. At higher pressures, we observe modulation in the electronic structures, highlighting the tunability of effective Coulomb interactions and kinetic energies. Our DFT+DMFT calculations indicate a ferromagnetic ground state of Tb at low pressure and low temperature, as well as a transition from ferromagnetism to paramagnetism at elevated temperatures. These ab initio results align well with the experimental findings. Our study thereby paves the way for exploring strongly correlated rare-earth materials under pressure through fully self-consistent first-principles simulations.