Related papers: Structural and collisional data for Mg III and Al …
Inclusive energy spectra of the complex fragments (3 $\leq$ Z $\leq$ 5) emitted in the reactions $^{12}$C (77 MeV)+ $^{28}$Si, $^{11}$B (64 MeV)+ $^{28}$Si and $^{12}$C (73 MeV)+ $^{27}$Al (all having the same excitation energy of $ \sim$…
We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…
This study explores Ti-containing complex concentrated alloys (CCAs) within the AlMoNbTiZr system, focusing on compositions located in regions of the Bo-Md diagram characterized by low bond order (Bo) and d-orbital energy level (Md). Four…
The electronic structure and magnetic properties of La_{1-x}A_{x}MnO_3 are investigated. It is assumed that, at the outermost layer, the environment of the Mn ions does not have cubic symmetry. The e_g orbitals are split and the double…
Energies and lifetimes are reported for the lowest 375 levels of five Br-like ions, namely Sr~IV, Y~V, Zr~VI, Nb~VII, and Mo~VIII, mostly belonging to the 4s$^2$4p$^5$, 4s$^2$4p$^4$4$\ell$, 4s4p$^6$, 4s$^2$4p$^4$5$\ell$, 4s$^2$4p$^3$4d$^2$,…
The interfacial band configuration of the high-k dielectric Al$_2$O$_3$ deposited at 120{\deg}C by atomic layer deposition (ALD) on boron- and phosphorus-doped hydrogen-terminated (111) diamond was investigated. Performing X-ray…
The computational prediction of atomistic structure is a long-standing problem in physics, chemistry, materials, and biology. Within conventional force-field or {\em ab initio} calculations, structure is determined through energy…
The stellar abundance ratio of Mg/Fe is an important tool in diagnostics of galaxy evolution. In order to make reliable measurements of the Mg abundance of stars, it is necessary to have accurate values for the oscillator strength (f-value)…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
Accurate atomic data are essential for opacity calculations and for abundance analyses of the Sun and other stars. The aim of this work is to provide accurate and extensive results of energy levels and transition data for C I - IV. The…
A high-precision relativistic calculations of Cd-like Nd$^{12+}$, Sm$^{14+}$ and Sn-like Pr$^{9+}$, Nd$^{10+}$ atomic properties is carried out using an approach that combines configuration interaction and a linearized coupled-cluster…
In a recent paper, Mohan et al. [Can. J. Phys. {\bf 95} (2017) 173] have reported results for collision strengths ($\Omega$) and effective collision strengths ($\Upsilon$) for transitions from the ground to higher 51 excited levels of…
Polarization-dependent x-ray absorption spectroscopy at the B 1s edge of single-crystalline Mg(x)Al(1-x)B(2) reveals a strongly anisotropic electronic structure near the Fermi energy. Comparing spectra for superconducting compounds (x=0.9,…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
R-matrix calculations on electron collisions with CO are reported whose aim is to identify any higher-lying resonances above the well-reported and lowest $^2\Pi$ resonance at about 1.6~eV. Extensive tests with respect to basis sets, target…
An overview of recent searches with top quarks in the final state using up to 36 fb$^{-1}$ of pp collision data at $\sqrt{s}$ = 13 TeV collected with the ATLAS and CMS experiments at the LHC is presented. In particular, searches for heavy…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
The magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-chain magnetic interactions are calculated to be -142 K and…
The isoscaling parameter $\alpha$, from the fragments produced in the multifragmentation of $^{58}$Ni + $^{58}$Ni, $^{58}$Fe + $^{58}$Ni and $^{58}$Fe + $^{58}$Fe reactions at 30, 40 and 47 MeV/nucleon, was compared with that predicted by…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…