Related papers: Ab initio density functional theory study of urani…
The pyrochlore material Nd$_2$Zr$_2$O$_7$ with an "all-in-all-out" (AIAO) magnetic order shows novel quantum moment fragmentation with gapped flat dynamical spin ice modes. The parameterized spin Hamiltonian with a dominant frustrated…
We present results from a new ab-initio method that uses the self-consistent Gorkov Green's function theory to address truly open-shell systems. The formalism has been recently worked out up to second order and is implemented here in nuclei…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
The alpha-radiometric determination of uranium after its pre-concentration from natural water samples using the cation-exchange resin Chelex-100, its selective extraction by tributylphosphate and electrodeposition on stainless steel discs…
We report a first principles study based on density functional theory on the structural and electronic properties of transition metal Zr and Hf doped small aluminum clusters with 1 to 7 aluminum atoms. We have used B3PW91 with LANL2DZ basis…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
We report the growth of large high quality crystals of the frustrated magnet, Pr2Zr2O7 by the floating zone technique. Several crystals have been produced starting with varying levels of excess of Pr6O11 to compensate for the loss of Pr2O3…
In this study structural and mechanical properties of a 1 um thick Al2O3 coating, deposited on 316L stainless steel by Pulsed Laser Deposition (PLD), subjected to high energy ion irradiation were assessed. Mechanical properties of pristine…
The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
The Gd3Ga5-xAlxO12 (0 < x < 5) solid solution has been prepared using ceramic synthesis routes and the structural and magnetic properties investigated using X-ray diffraction, magnetic susceptibility, chi, and isothermal magnetisation,…
Ab initio calculations of QED radiative corrections to the $^2P_{1/2}$ - $^2P_{3/2}$ fine-structure transition energy are performed for selected F-like ions. These calculations are nonperturbative in $\alpha Z$ and include all first-order…
I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application…
Self-defect clusters in bulk matrix might affect the thermodynamic behavior of fission gases in nuclear fuel such as uranium dioxide. With first-principles LSDA+U calculations and taking xenon as a prototype, we find that the influence of…
Expanding pollution and rapid consumption of natural reservoirs (gas, oil, and coal) led humankind to explore alternative energy fuels like hydrogen fuel. Solid-state hydrogen storage is most desirable because of its usefulness in the…
A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and…
We present theoretical study of relative stability as well as of the magnetic and electronic properties of AgF2 and CuF2, in two related structural forms: orthorhombic (ambient pressure form of AgF2) and monoclinic (ambient pressure form of…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…