Related papers: Ab initio density functional theory study of urani…
A new fcc oxygen defect pyrochlore structure system Lu2V2O_{7-x} with x = 0.40 to 0.65 was synthesized from the known fcc ferromagnetic semiconductor pyrochlore compound Lu2V2O7 which can be written as Lu2V2O6O' with two inequivalent oxygen…
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
At the atomic scale, uranium-plutonium mixed oxides (U,Pu)O_2 are characterized by cationic chemical disorder, which entails that U and Pu cations are randomly distributed on the cation sublattice. In the present work, we study the impact…
We use spectra and maps of NH2D, ND2H, and ND3, obtained with the CSO, IRAM 30m and Arecibo telescopes, to study deuteration processes in dense cores. The data include the first detection of the hyperfine structure of ND2H. The emission of…
The heavy fermion intermetallic compound URu2Si2 exhibits a "hidden-order" phase below the temperature of 17.5 K, which supports both anomalous metallic behavior and unconventional superconductivity. While these individual phenomena have…
In this work, we investigate the hydrogen-storage properties of Zr-decorated $\gamma$-graphyne monolayer employing Density Functional Theory (DFT) for green energy storage. We predict that each Zr atom decorated on graphyne sheet (2D) can…
Neutron powder diffraction and inelastic measurements were performed examining the 5d pyrochlore Y$_2$Ir$_2$O$_7$. Temperature dependent measurements were performed between 3.4 K and 290 K, spanning the magnetic transition at 155 K. No sign…
The structures, point defects and impacts of fission products for U3Si (\b{eta}-U3Si and {\gamma}-U3Si) and USi2 ({\alpha}-USi2 and \b{eta}-USi2) are studied by first-principles calculations. The lattice parameters of U3Si and USi2 are…
We present a detailed derivation of the Gutzwiller Density Functional Theory that covers all conceivable cases of symmetries and Gutzwiller wave functions. The method is used in a study of ferromagnetic nickel where we calculate ground…
In this paper some specific issues related to point defects in GaAs nanowires are addressed with the help of density functional theory calculations. These issues mainly arise from the growth of nanowires under conditions different from…
Phase diagrams of isoelectronic Eu$_{1-x}$Gd$_x$O and Eu$_{1-x}$Gd$_{x}$S quasi-binary alloy systems are constructed using first-principles calculations combined with the standard cluster expansion approach and Monte-Carlo simulations. The…
We report physical property characterization of Bi2-xMxRu2O7 pyrochlores, including magnetic suseptibility, resistivity, and Seebeck coefficients. The solid solution exists up to x=0.5 for (M=Cu,Ni,Co) and up to x=0.1 for (M=Fe,Mn). None of…
We used density functional theories (DFT) to investigate the properties of Au2O and Au2O3-x (x = 00.08) to reveal their remarkable functionalities. Hybrid functional theories accurately estimate the band gap (Eg) of oxides, and the present…
The deuteration of ammonia by D atoms has been investigated experimentally in the sub-monolayer regime on realistic analogues of interstellar dust grain surfaces. About 0.8 monolayer of solid NH3 was deposited on top of an oxidized graphite…
Semimetallic osmium pyrochlore oxide Cd2Os2O7 undergoes a magnetic transition to an all-in-all-out (AIAO)-type order at 227 K, followed by a crossover to an AIAO insulator at around 210 K. Here, we studied the isostructural and…
We used classical and accelerated molecular dynamics simulations to characterize vacancy-mediated diffusion of cations in Gd$_2$Ti$_2$O$_7$ pyrochlore as a function of the disorder on the microsecond timescale. We find that cation vacancy…
Herein, we present a series of isomerically pure, peripherically alkyl substituted, soluble and low aggregating azaphthalocyanines as well as their new, smaller hybrid homologues, the azasubphthalocyanines. The focus lies on the effect of…
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…