Actinide-based compounds exhibit unique physics due to the presence of 5f electrons, and
serve in many cases as important technological materials. Targeted thin film synthesis of …

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 …

Complex study of the electronic structure of the Ag 2 HgSnSe 4 compound employing both
experimental and theoretical methods was carried out in the present work. In particular, X …

The DFT+ U calculations were employed in a detailed study of the strong electron
correlation effects in a promising nuclear fuel—uranium mononitride (UN). A simple method …

Point defects and volatile impurities (helium, xenon, oxygen) in uranium monocarbide UC
are studied by first-principles calculations. Preliminarily, bulk properties of UC and of two …

Uranium nitride is a material of considerable fundamental interest and is a promising
candidate for an advanced nuclear fuel. We here study intrinsic point defects and …

We present a systematic investigation of the structural, magnetic, electronic, mechanical,
and thermodynamic properties of CmO 2 with the local density approximation (LDA)+ U and …

A systematic study of the structural, electronic, and magnetic properties of actinide oxides,
nitrides, and carbides (AnX1–2 with X= C, N, O) is performed using the Heyd–Scuseria …

We have performed a detailed analysis of the magnetic (collinear and non-collinear) order
and the atomic and electron structures of UO2, PuO2 and UN on the basis of density …

We have investigated the electronic properties, phonon dispersion relations, elastic
constants, structural phase transitions, and pressure-volume equations-of-state of thorium …