Comparative investigation of structural, electronic, magnetic and optical properties of Pb ₃ Pr and Pr ₃ Pb using FP-LAPW method

This study focusses on the structural, electronic, magnetic and optical properties of the Pb 3 Pr and Pr 3 Pb materials for its non-magnetic and ferromagnetic phases using DFT method. The results of our structural calculations shows that Pb 3 Pr and Pr 3 Pb exhibit metallic behaviour in both spin-up and spin-down channels. The exchange–correlation effects were treated using the generalized gradient approximation (GGA), including spin–orbit coupling (GGA+SOC) and on-site Coulomb interaction corrections (GGA+U). The ground state energy, formation energy and total energy difference were used to analyze the stability of the materials. Pr 3 Pb exhibits strong magnetism from the magnetic properties. The spin wave stiffness constant, Curie temperature, spin polarization at the Fermi levels and optical properties were found for both materials, resulting in that Pr 3 Pb is a suitable material for use in magneto optic device applications due to its high magnetic moment and good optical response.