Related papers: Structural and collisional data for Mg III and Al …

Motivated by the recent experimental measures of the 2p-states fine splitting of the muonic He4 ion [1], we think it may have some interest to present an independent calculation in terms of the two-body relativistic equation for a scalar…

The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…

We study the electronic structure and the magnetic properties of epitaxial (Ni1-xCox)Fe2O4(111) layers (x = 0 - 1) with thicknesses d = 1.7 - 5.2 nm grown on Al2O3(111)/Si(111) structures, to achieve a high value of inversion parameter y,…

The electronic structure of the lithium atom in a strong magnetic field 0 <= gamma <= 10 is investigated. Our computational approach is a full configuration interaction method based on a set of anisotropic Gaussian orbitals that is…

This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…

In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…

As the energy storage ecosystem evolves beyond lithium, MXenes, a versatile family of 2D materials derived from MAX phases, have emerged as promising candidates for next-generation energy storage electrodes due to their tunable surface…

Compositionally complex alloys hold the promise of simultaneously attaining superior combinations of properties, such as corrosion resistance, light-weighting, and strength. Achieving this goal is a challenge due in part to a large number…

We report high-resolution Compton profiles (CP's) of Al along the three principal symmetry directions at a photon energy of 59.38 keV, together with corresponding highly accurate theoretical profiles obtained within the local-density…

Nanomagnets with giant magnetic anisotropy energy and long coherence time are desired for various technological innovations such as quantum information procession and storage. Based on the first-principles calculations and model analyses,…

The electron-ion recombination rate coefficient for Si IV forming Si III was measured at the heavy-ion storage-ring TSR. The experimental electron-ion collision energy range of 0-186 eV encompassed the 2p(6) nl n'l' dielectronic…

Radiative and Auger decay data have been calculated for modelling the K lines in ions of the nickel isonuclear sequence, from Ni$^+$ up to Ni$^{27+}$. Level energies, transition wavelengths, radiative transition probabilities, and radiative…

Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers with full relaxations of the geometries, and add the…

Light-weight alloys are essential pillars of transportation technologies. They also play a crucial role to achieve a more green and cost-effective aerospace technologies. Magnesium-lithium-aluminum (Mg-Li-Al) alloys are auspicious…

We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…

The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows to formally express the two…

We present a detailed investigation into the optical characteristics of individual InAs quantum dots (QDs) grown by metalorganic chemical vapor deposition, with low temperature emission in the telecoms window around 1300 nm. Using…

We present effective collision strengths for electron excitation and de-excitation of the ten forbidden transitions between the five lowest energy levels of the astronomically abundant doubly-ionised oxygen ion, O^{2+}. The raw collision…

We apply a recently demonstrated method for precision spectroscopy on strong transitions in trapped ions to measure both fine structure components of the 3s-3p transition in 24-Mg+ and 26-Mg+. We deduce absolute frequency reference data for…

The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…