Related papers: Ab initio density functional theory study of urani…

Yttria-stabilized zirconia (YSZ), a ZrO2-Y2O3 solid solution that contains a large population of oxygen vacancies, is widely used in energy and industrial applications. Past computational studies correctly predicted the anion diffusivity…

Three dimensional difference pair distribution functions from X-ray and neutron diffraction experiments are reported for yttria stabilized zirconia (Zr$_{0.82}$Y$_{0.18}$O$_{1.91}$). We use a quantitative analysis of the signatures in the…

Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…

By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…

In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (B$_7$Al$_2$ or Al$_2$B$_7$). The results show that the most stable structure is a bipyramidal configuration…

Fully relativistic first-principles electronic structure calculations based on a noncollinear local spin density approximation (LSDA) are performed for pyrochlore iridates Y$_2$Ir$_2$O$_7$ and Pr$_2$Ir$_2$O$_7$. The all-in, all-out…

The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…

Because gadolinium (Gd) has the highest thermal neutron capture cross section, resulting in an 8 MeV gamma cascade upon capture, it has been proposed for dissolution in water Cherenkov detectors to achieve efficient neutron tagging…

Gadolinium stand as the favored choice among magnetic refrigerant materials for numerous active magnetic regenerator (AMR) prototypes due to its remarkable ability to exhibit a substantial change in magnetic entropy. This unique…

Ab initio molecular dynamics simulations using VASP was employed to calculate threshold displacement energies and defect formation energies of Y4Zr3O12 {\delta}-phase, which is the most commonly found phase in newly developed Zr and…

The role of intrinsic defects has been investigated to determine binding energies and the electronic structure of Gd complexes in ZnO. We use density-functional theory and the GW method to show that the presence of vacancies and…

In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…

We attempt to solve the magnetic structure of the gadolinium analogue of `spin-ice', using a mixture of experimental and theoretical assumptions. The eventual predictions are essentially consistent with both the Mossbauer and neutron…

We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle…

We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory…

Using 170-Yb and 155-Gd Mossbauer measurements down to 0.03K, we have examined the semiconducting pyrochlore Yb2Mo2O7 where the Mo intra-sublattice interaction is anti-ferromagnetic and the metallic pyrochlore Gd2Mo2O7 where this…

A comprehensive investigation on point defects and their clustering behavior in nonstoichiometric uranium dioxide UO2+x is carried out using LSDA+U method based on density functional theory. Accurate energetic information and charge…

We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…

Experimental evidence from measurements of the a.c. and d.c. susceptibility, and heat capacity data show that the pyrochlore structure oxide, Gd_2Ti_2O_7, exhibits short range order that starts developing at 30K, as well as long range…

We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-7x7 surface for a sequence of sub-monolayer coverages. We demonstrate that Ge atoms replace so-called Si adatoms. Initially, the replacements are random,…