Projector augmented-wave pseudopotentials for the actinide elements (Ac-Bk)

摘要

Elements in the actinide series are of great importance in nuclear science and technology. However, due to their high radiotoxicity, short half-life and high diversity in oxidation states, the investigation of actinide elements and their compounds are subjected to significant challenges. In this context, computational investigations based on density functional theory (DFT), within the plane-wave pseudopotential method, have become an essential approach to investigate these materials. Despite of this, the availability of pseudopotentials (PPs) for the actinide elements is very limited. Therefore, in the present work, we report a set of scalar-relativistic PPs, developed within the projector augmented-wave (PAW) formalism, for DFT calculations of actinide-based systems. The performance of our generated PAW PPs is verified against available PPs and all-electron calculations, as well as available theoretical data. The suitability of the reported PAW PPs is tested in the prediction of the bulk properties of actinides in the face-centered cubic structure.