Related papers: Ab initio density functional theory study of urani…
Two-dimensional (2D) magnetic oxides are increasingly studied for their multifunctional potential in fields like spintronics, optoelectronics, and energy conversion. In this research, we conduct a detailed first-principles study of pure…
Alkali and alkaline earth aluminoborate glasses feature high resistance to cracking under sharp contact loading compared to other oxide glasses. However, due to the high content of hygroscopic B2O3, it is expected that applications of these…
The magnetic and electronic properties of Eu2Ru2O7 are discussed in terms of the local ruthenium and europium coordinations, electronic band structure calculations and molecular orbital energy levels. A preliminary electronic structure was…
The electrical resistivity, magnetic susceptibility, and heat capacity of sintered samples of Ca2Ir2O7, in which pentavalent Ir atoms with 5d4 electron configuration form a pyrochlore structure, have been studied. The obtained experimental…
Average atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully ionized free electron gases. The numerical…
We present the first application of a new approach, proposed in [Journal of Physics G: Nuclear and Particle Physics, 43, 04LT01 (2016)] to derive coupling constants of the Skyrme energy density functional (EDF) from ab initio Hamiltonian.…
Multiply charged actinide molecules provide a unique platform to study fundamental physics and the chemical bond under extreme conditions. Beyond the inherently large relativistic effects associated with a high proton number $Z$, an…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
Gadolinium is widely used in multiple low-background experiments, making its isotopes accessible for rare decay searches both in-situ and through radiopurity screening data. This study presents an improved search for rare alpha and…
By merging single-site typical medium theory with density functional theory we introduce a self-consistent framework for electronic structure calculations of materials with substitutional disorder which takes into account Anderson…
The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.…
We present a mean-field theory for magnetic field driven transitions in dipolar coupled gadolinium titanate Gd$_2$Ti$_2$O$_7$ pyrochlore system. Low temperature neutron scattering yields a phase that can be regarded as a 8 sublattice…
Single crystals of a novel ruthenate, Ca2Ru2O7, were obtained. An X-ray diffraction study on a single crystal revealed that this material crystallizes in a pyrochlore structure with a lattice parameter, a = 10.197 Angstroms. The magnetic…
Neutron irradiation progressively changes the properties of zirconium alloys: they harden and their average c/a lattice parameter ratio decreases with fluence. The bombardment by neutrons produces point defects, which evolve into…
Uranium mononitride, UN, is considered a potential accident tolerant fuel due to its high uranium density, high thermal conductivity, and high melting point. Compared with the relatively inert UO2, UN has a high reactivity in water,…
Uranium dioxide (UO$_2$) remains a formidable challenge for first-principles approaches, due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+$U$ to explore UO$_2$…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
The rare earth pyrochlore magnet Yb2Ti2O7 is among a handful of materials that apparently exhibit no long range order down to the lowest explored temperatures and well below the Curie-Weiss temperature. Paramagnetic neutron scattering on a…
The dynamics of solid deuterium (sD2) is studied by means of inelastic scattering (coherent and incoherent) of thermal and cold neutrons at different temperatures and para-ortho ratios. In this paper, the results for the generalized density…
Theoretical and experimental investigation of the electronic and magnetic structure of transition metal atoms on an insulating interface with a metallic substrate at low temperatures is quite challenging. In this paper, we show a density…