Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method.

In this works, we study the electronic structure and magnetic properties of the Pr-Ni-Bi half-Heusler systems based on density functional theory. We use the σ GGA + U scheme to consider the effects of on-site electron-electron interactions. Results show that in contrast to the rough estimation of the total magnetic moment of the unit cell, based on the Slater-Pauling behavior in the half-Heusler systems, this system has an antiferromagnetic ground state because of the localized Pr-f electrons. By increasing the magnitude of the effective U parameter, band-inversion occurs in the band structure of this system, which shows the possibility of topological state occurrence.