Projector augmented-wave pseudopotentials for uranium-based compounds

摘要

Electronic structure density functional theory calculations, within the plane-wave pseudopotential approach, have become an important method for the study of material properties from first-principles. This approach relies on the availability of pseudopotentials suitable for the accurate description of atoms in condensed matter models. Actinide-based compounds are of great scientific and technological interest. However, the availability of pseudopotentials for the actinide atoms, and in general for heavy elements, is significantly limited. In this work, we develop a set of pseudopotentials, for uranium, oxygen, nitrogen and carbon atoms, within the projector augmented-wave (PAW) formalism. We compared the accuracy of the generated PAW datasets with pseudopotentials from the pslibrary and VASP, and data available in the literature. The reported results provide substantial verification for their use in diverse chemical environments.