Related papers: Point defects and clustering in uranium dioxide by…
Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO$_3$. Hole and electron doping of oxygen deficient SrTiO$_3$ yields various…
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…
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the…
BaBiO3 is a material where formally Bi4+ ions with the half-filled 6s-states form the alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered insulator. The charge ordering is accompanied by the breathing distortion of the BiO6…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
Using density functional theory, we study the influence of hydrostatic pressure on the crystal structure of lanthanide monoxides, focusing on the monoxides formed by the fifteen elements of the lanthanide series, from La to Lu. Calculations…
In this paper we study the effect of addition of chloride on the stability of the compact oxide layer pre-existing on a metal surface at a given impressed potential and . The variant of the point defect model (PDM)advanced by us recently is…
The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio}…
We present a new approach to the evaluation of the on-site repulsion energy U for use in the LDA+U method of Anisimov and collaborators. Our objectives are to make the method more firmly based, to concentrate primarily on ground state…
Within the standard paradigm, dark energy is taken as a homogeneous fluid that drives the accelerated expansion of the universe and does not contribute to the mass of collapsed objects such as galaxies and galaxy clusters. The abundance of…
We study the combination of orbital-optimized density cumulant theory and a new parameterization of the reduced density matrices in which the variables are the particle-hole cumulant elements. We call this combination O$\lambda$DCT. We find…
In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the…
Active colloid clustering is central to understanding non-equilibrium self-organization, with implications for programmable active materials and synthetic or biological assemblies. While most prior studies have focused on dimers or small…
(abridged) We use a theoretical model to predict the clustering properties of galaxy clusters. Our technique accounts for past light-cone effects on the observed clustering and follows the non-linear evolution of the dark matter correlation…
The (001) surfaces of cleaved Sr$_3$Ru$_2$O$_7$ and Sr$_2$RuO$_4$ samples were investigated using low-temperature scanning tunneling microscopy and density functional theory calculations. Intrinsic defects are not created during cleaving.…
In standard nucleation theory, the nucleation process is characterized by computing $\Delta\Omega(V)$, the reversible work required to form a cluster of volume $V$ of the stable phase inside the metastable mother phase. However, other…
We examine entropy production in relativistic U+U collisions on the basis of a Color Glass Condensate (CGC) type picture as implemented in the Kharzeev-Levin-Nardi model (KLN). In this framework, we find that the peak entropy density…
The dynamics of dense finite-size particles in vertical channel flows of Newtonian and viscoelastic carrier fluids are examined using particle resolved simulations. Comparison to neutrally buoyant particles in the same configuration…
We explore the ground-state properties of nuclear clusters embedded in a gas of nucleons with the help of Skyrme-Hartree-Fock microscopic calculations. Two alternative representations of clusters are introduced, namely coordinate-space and…
Depositions of amorphous Lennard-Jones clusters on a crystalline surface are numerically investigated. From the results of the molecular dynamics simulation, we found that the deposited clusters exhibit a transition from multilayered…