Fundamental understanding of the electronic, chemical, and structural properties of uranium
oxides requires the synthesis of high-crystalline-quality epitaxial films of different …

Raman spectroscopy is one of the most useful techniques for studying the structure of UO2
and changes due to specific defects caused by doping, changes in stoichiometry, irradiation …

We have used DFT+ U with spin–orbit coupling to understand the effect of pressure on the
mechanical and optical properties of ThO2 and PuO2. Both the compounds are …

In this paper, first-principles calculations and density functional perturbation theory (DFPT)
based on the ab-initio approach, have been utilized to investigate mechanical, elastic …

Full potential linearized augmented plane wave plus local orbital's (FP-LAPW+ LO) method
within density functional theory (DFT) is used to investigate the structural, electronic and half …

We have calculated the structural, electronic, mechanical, and optical properties of cubic
and orthorhombic UO 2, using GGA+ U approximation along with spin-orbit coupling. A …

The effect of the Hubbard U parameter is explored in periodic boundary condition PBE+U
calculations of a variety of properties of bulk PuO 2 and its {111} surface. Comparison is …

In this paper, we present the electronic, optical, and water-splitting properties of the Fe-
doped ZnO monolayer by the first-principles method. The acquired results demonstrate that …

The bulk and surface properties of ThO 2 are studied computationally using density
functional theory within the LSDA+U approach. The computational method is benchmarked …

Epitaxial thin films of ThO 2 and (U x Th 1− x) O 2 mixed oxides (MOX) have been
synthesised by DC magnetron sputtering. The samples were characterised using x-ray …