First Principles Investigation of the electronic and magnetic structure of Pu₆Fe

Chemical impurities within δ-plutonium (Pu) arises due to the casting and processing of the material. One impurity, iron (Fe), is believed to segregate to the grain boundaries and forms an intermetallic compound ζ-Pu₆Fe. This compound was determined by X-ray diffraction (XRD) to be body-centered tetragonal with a space group of I4/mcm and to date, very little is known about its physical properties, other than it has a low melting temperature at 410°C. Using density functional theory, we can predict equilibrium properties and begin to understand the fundamental electronic and magnetic structure of Pu₆Fe. This work will present density functional theory calculations using the all-electron full-potential linearized augmented-plane-wave plus local orbital basis method as implemented in the WIEN2k code. Calculations included a non-magnetic, ferromagnetic, and anti-ferromagnetic arrangement at the respective optimized structures with no-spin-orbit-coupling, spin-orbit-coupling, and spin-orbit-coupling with orbital polarization to gauge the different level of theories.