Relativistic and correlation effects on electronic, magnetic and lattice properties of Pu hydride: a density functional theory study

Abstract

We perform a first principle calculation on different magnetic configurations of PuH3 system to describe this system at electronic level using local density approximation and generalized gradient approximation (GGA) within the framework of density functional theory inclusion of spin polarization (SP), on-site Coulomb repulsion U and spin–orbit coupling (SOC) effect, which are essential for strongly correlated system. The results indicate that Coulomb repulsion and SOC effects are necessary to correctly capture the electronic, magnetic and lattice properties of PuH3, however, SP has a negligible effect on lattice parameter calculations. SP + GGA + U + SOC (5.3420 A) and GGA + U + SOC calculations (5.3438 A) on ferromagnetic order (FM) are in good agreement with experimental value (5.34 A) and full-potential linearized augmented plane wave calculation (5.343 A). FM magnetic order and total magnetic moment for SP + GGA + U + SOC method are also consistent with experimental and calculation results.