Density functional theory studies of the electronic structure of solid state actinide oxides
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 …
They are also of fundamental interest as members of a class of strongly correlated materials …
Advances in first-principles modelling of point defects in UO2: f electron correlations and the issue of local energy minima
Over the last decade, a significant amount of work has been devoted to point defect
behaviour in UO 2 using approximations beyond density functional theory (DFT), in …
behaviour in UO 2 using approximations beyond density functional theory (DFT), in …
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …
modeling of molecules and solids. We present here a particularly efficient common …
[HTML][HTML] DFT+ U study of the structures and properties of the actinide dioxides
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 …
experimental measurements are difficult, computational techniques provide a means of …
Ground-state properties and high-pressure behavior of plutonium dioxide: Density functional theory calculations
P Zhang, BT Wang, XG Zhao - Physical Review B—Condensed Matter and …, 2010 - APS
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly
crucial in long-term storage of Pu-based radioactive waste. Using first-principles density …
crucial in long-term storage of Pu-based radioactive waste. Using first-principles density …
Density Functional Theory Calculations of UO2 Oxidation: Evolution of UO2+x, U4O9–y, U3O7, and U3O8
Formation of hyperstoichiometric uranium dioxide, UO2+ x, derived from the fluorite structure
was investigated by means of density functional theory (DFT) calculations. Oxidation was …
was investigated by means of density functional theory (DFT) calculations. Oxidation was …
Effect of spin-orbit coupling on the actinide dioxides AnO2 (An= Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study
We present a systematic comparison of the lattice structures, electronic density of states, and
band gaps of actinide dioxides, AnO 2 (An= Th, Pa, U, Np, Pu, and Am) predicted by the …
band gaps of actinide dioxides, AnO 2 (An= Th, Pa, U, Np, Pu, and Am) predicted by the …
Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide
We present a study of the structural phase transition and the mechanical and
thermodynamic properties of UO 2 by means of the local density approximation (LDA)+ U …
thermodynamic properties of UO 2 by means of the local density approximation (LDA)+ U …
Phonon spectrum, thermal expansion and heat capacity of UO2 from first-principles
We report first-principles calculations of the phonon dispersion spectrum, thermal
expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the …
expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the …
[HTML][HTML] Recent advances in the study of the UO2–PuO2 phase diagram at high temperatures
Recently, novel container-less laser heating experimental data have been published on the
melting behaviour of pure PuO 2 and PuO 2-rich compositions in the uranium dioxide …
melting behaviour of pure PuO 2 and PuO 2-rich compositions in the uranium dioxide …