To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts
seek solid fuels that must withstand unprecedented temperature and radiation extremes. In …

The actinide oxides have been extensively studied in the context of the nuclear fuel cycle.
They are also of fundamental interest as members of a class of strongly correlated materials …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

We report a study of the ground state and metastable states of uranium dioxide using ab
initio DFT+ U calculations. We highlight that in order to avoid metastable states and …

Point-defect formation energies in uranium dioxide UO 2 are still a matter of debate due to
the significant discrepancies between the various studies published in the literature. These …

The actinide oxides play a vital role in the nuclear fuel cycle. For systems where current
experimental measurements are difficult, computational techniques provide a means of …

Aspects of the progress over the last 40–50 years in calculating the electronic structure of
solids and surfaces are sketched in the context of collaboration on the code now called …

The detrimental effects of the fission gas Xe on the performance of oxide nuclear fuels are
well known. However, less well known are the mechanisms that govern fission gas …

Actinide dioxides derived from the AO 2 fluorite lattice are of high technological relevance
due to their application in nuclear reactor fuels. In this paper we use density functional …

This work provides an illustration that density functional theory (DFT)+ U calculations may
quantitatively describe transport phenomena in uranium dioxide. Oxygen diffusion …