Related papers: Point defects and clustering in uranium dioxide by…
Point defects in crystalline materials often occur in multiple charge states. Although many experimental methods to study and explore point defects are available, techniques to explore the non-equilibrium dynamics of the charge states of…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…
Fission of metastable charged univalent metal clusters has been studied on example of Na_{10}^{2+} and Na_{18}^{2+} clusters by means of density functional theory methods. Energetics of the process, i.e. dissociation energies and fission…
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
UCd$_{11}$ is an antiferromagnetic uranium intermetallic compound ($T_{\rm N}$ = 5.3K) with enhanced electron mass and uranium-uranium spacings nearly twice the Hill limit, suggesting a weakly hybridized 5$f$ electronic character. Various…
We present a review of recent works on clustering phenomena in unstable nuclei studied by antisymmetrized molecular dynamics (AMD). The AMD studies in these decades have uncovered novel types of clustering phenomena brought about by the…
We use the local density approximation (LDA) and LDA+U schemes to study the magnetism of (GaMn)As and (GaMn)N for a number of Mn concentrations and varying number of holes. We show that for both systems and both calculational schemes the…
The influence of intrinsic Fe defects in FeO (either single cation vacancies or prototypical 4:1 vacancy clusters) on the electronic and dielectric properties is studied within the density functional theory. The importance of local Coulomb…
We present N2D+ 3-2 (IRAM) and H2D+ 1_11 - 1_10 and N2H+ 4-3 (JCMT) maps of the small cluster-forming Ophiuchus B2 core in the nearby Ophiuchus molecular cloud. In conjunction with previously published N2H+ 1-0 observations, the N2D+ data…
The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the corresponding slab models both the relativistic pseudopotentials and…
While LDA+U method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable. By extending the LDA Stoner approach onto LDA+U, we show that LDA+U enhances…
The Lanzhou Cooling-Storage-Ring facility is set to conduct experiments involving Uranium-Uranium collisions at the center of mass energies ranging from 2.12 to 2.4 GeV. Our investigation is focused on various bulk observables, which…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
The structure, binding energy, magnetic moments and electronic structure of FemIrn clusters are investigated using state of the art density functional theory techniques. Fully unconstrained structural relaxations are undertaken by…
We examine the effect of cluster size on the interaction of Ar$_{55}$-Ar$_{2057}$ with intense extreme ultraviolet (XUV) pulses, using a model we developed earlier that includes ionization via collisional excitation as an intermediate step.…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq…
A thin oxide layer protects metals from electrochemical corrosion and hence the stability of this oxide layer is crucial for corrosion resistance of metals. The dynamics of cationic and anionic point defects which are injected into this…
We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…