First-principles dynamical mean-field theory studies on magnetism of Terbium under high pressure

Elemental rare-earth metals typically undergo a series of structural transitions with pressure, and a complex magnetic phase diagram can emerge depending on the underlying crystal symmetry and temperature. Due to electron correlation effects in localized 4f orbitals, the magnetic phases and their transitions remain challenging to explore. Here, we employ first-principles dynamical mean-field theory (DMFT) calculations to study magnetism of Terbium (Tb) under high pressure and low temperature. The calculations are based on a fully self-consistent, all-electron density functional theory (DFT)+DMFT method as implemented in the EDMFTF code. In particular, we explore different spin configurations compatible with the crystal symmetry and experimental magnetic ordering vector of high-pressure Tb. The magnetic stability and susceptibility are computed as functions of electronic correlation strength, temperature, pressure, and crystal symmetry, including the hcp, alpha-Sm, and dhcp phases, etc. The theoretical results will be presented with comparison and discussion of corresponding high-pressure neutron scattering experiments.