Electronic structure and thermodynamics of actinide carbides from first-principles calculations

Abstract

The fundamental properties of novel nuclear fuel materials ranging from their electronic structure, magnetic, elastic, dynamical, and thermodynamical properties of selected phases in the U-C, Pu-C, and Th-C systems were investigated using first principles calculations. The main aim is to explore the effect of strong electron correlations and the spin-orbit interactions (SOI) on the electronic and magnetic properties as well as on the lattice dynamics of the U-C, Pu-C, and Th-C phases. The present project extends the current knowledge of the electronic structure and material's properties and aim to prepare fundamental grounds for studies with structural carbon vacancies on the electronic and magnetic structure as well as the lattice dynamics of UC1-x, PuC1-x, and ThC1-x at the ground state as well as the thermal expansion of pure phases.