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 …

Native point defects control many aspects of semiconductor behavior. Such defects can be
electrically charged, both in the bulk and on the surface. This charging can affect numerous …

A many-body potential model for the description of actinide oxide systems, which is robust at
high temperatures, is reported for the first time. The embedded atom method is used to …

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 …

An improved knowledge of nuclear fuel can be gained from a better description of atomic-
scale processes such as point defects behaviour under irradiation. In this perspective the …

A method to determine the defect structures in hyper-stoichiometric UO2+ x using a
combination of XRD and Raman spectroscopy has been developed. A sequence of phase …

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 …

A computational approach that integrates ab initio electronic structure and thermodynamic
calculations is used to determine point defect stability in rutile TiO2 over a range of …

The stability range of intrinsic point defects in uranium dioxide is determined as a function of
temperature, oxygen partial pressure, and non-stoichiometry. The computational approach …

The present work reports first-principles DFT+ U calculations of uranium self-diffusion in
uranium dioxide (UO 2), with a focus on comparing calculated activation energies to those …