Related papers: Ab initio density functional theory study of urani…
The question of structural disorder and its effects on magnetism is relevant to a number of spin liquid candidate materials. Although commonly thought of as a route to spin glass behavior, here we describe a system in which the structural…
The formation of precipitated zirconium (Zr) hydrides is closely related to the hydrogen embrittlement problem for the cladding materials of pressured water reactors (PWR). In this work, we systematically investigated the crystal structures…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
Distribution of aluminum and gallium atoms over the tetrahedral and octahedral sites in the garnet structure was studied in the mixed Lu3Al5-xGaxO12 crystals using the 27Al and 71Ga MAS NMR together with the single crystal 71Ga NMR. The…
We report structural and magnetic properties studies of large high quality single-crystals of the frustrated magnet, Nd$_2$Zr$_2$O$_7$. Powder x-ray diffraction analysis confirms that Nd$_2$Zr$_2$O$_7$ adopts the pyrochlore structure.…
Defects are crucial in determining a variety of material properties especially in low dimensions. In this work, we study point defects in monolayer alpha-phase Ruthenium (III) chloride (alpha-RuCl3), a promising candidate to realize quantum…
The atomic structure of Guinier-Preston (G.P.) zone in an Mg-Zn-Gd alloy has been determined by combining atomic resolution high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) and first-principles…
Peculiarities of the formation of a neutron enhanced standing wave in the structure with a thin highly absorbing layer of gadolinium are considered in the article. An analogue of the poisoning effect well known in reactor physics was found.…
Neutron capture $(n,\gamma)$ cross sections of Gadolinium (Gd) isotopes are critical to astrophysics research, nuclear reactor designs, and medical applications. However, the available $(n,\gamma)$ data on unstable Gd isotopes are scarce…
Examples of materials where an "order by disorder" mechanism is at play to select a particular ground state are scarce. It has recently been proposed, however, that the antiferromagnetic XY pyrochlore Er2Ti2O7, reveals a most convincing…
By first-principles LSDA+U calculations, we revealed that the current physical picture of defective uranium dioxide suggested solely by neutron diffraction analysis is unsatisfactory. An understanding based on quantum theory has been…
Pb_1.83Mg_0.29Nb_1.71O_6.39 (PMN) crystallizing in a cubic pyrochlore structure exhibits, as the first dielectrics with pyrochlore structure, typical feature of quantum paraelectrics - its permittivity continuously increases on cooling and…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pierels-Boltzmann transport equation. We have used the…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
Interatomic potentials of uranium dioxide are investigated on their applicability to model structural stabilities beyond fluorite phase by comparing with ab-initio results. A high pressure cotunnite phase and loosely stacking virtual…
Gadolinium-doped strontium titanate is a typical perovskite structure material which has been studied due their thermomechanical, termoelectrical and electrochemical properties. In this study, local and electronic structure of Sr1-xGdxTiO3…
Gd2Ti2O7 is a highly frustrated antiferromagnet on a pyrochlore lattice, where apart from the Heisenberg exchange the spins also interact via dipole-dipole forces. We report on low-temperature specific heat measurements performed on single…