Related papers: Oxygen in the Earth's core: a first principles stu…
Deep elemental composition is a challenging measurement to achieve in the giant planets of the solar system. Yet, knowledge of the deep composition offers important insights in the internal structure of these planets, their evolutionary…
We present maps of the column densities of H$_2$O, CO$_2$, and CO ices towards the molecular cores B~35A, DC~274.2-00.4, BHR~59, and DC~300.7-01.0. These ice maps, probing spatial distances in molecular cores as low as 2200~AU, challenge…
First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system $\alpha HfO_{X} ($\alpha Hf[ ]_{1-X}O_{X}$; [ ]=Vacancy; $0 \leq X \leq 1/2$). The cluster…
Many-body perturbation theory within the G$_0$W$_0$ approximation is used to determine molecular orbital level alignment at a liquid water/Pt(111) interface generated through $ab~ initio$ molecular dynamics. Molecular orbital energy levels…
The need for advanced functional materials is expected to provide a boost in powder metallurgy, where the impurities on powder surfaces is incorporated as at grain boundary segregation. This paper has three aims. First, we analyze whether…
Iron represents the principal constituent of the Earth's core, but its high-pressure melting diagram remains ambiguous. Here we present a simple analytical approach to predict the melting properties of iron under deep-Earth conditions. In…
We present a study of the ionization and thermal structure of neutral hydrogen clouds located in the Galactic halo, immersed in the extragalactic background radiation field, and supposed to be in pressure equilibrium with the surrounding…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…
We compute the thermal conductivity and electrical resistivity of solid hcp Fe to pressures and temperatures of Earth's core. We find significant contributions from electron-electron scattering, usually neglected at high temperatures in…
We present a first-principles-based many-body typical medium dynamical cluster approximation method for characterizing electron localization in disordered structures. This method applied to monolayer hexagonal boron nitride shows that the…
Crystalline Co$_{x}$Cu$_{1-x}$ alloys show interesting magnetic behavior over the entire concentration regime. We here present a fully self- consistent first principles electronic structure studies of the electronic structure and magnetic…
A model consisting of oxygen-occupied and -vacant chains is considered, with repulsive first and second nearest-neighbor interactions V1 and V2, respectively. The statistical mechanics and the diffraction spectrum of the model is solved…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
We study the effect that non-equilibrium chemistry in dynamical models of collapsing molecular cloud cores has on measurements of the magnetic field in these cores, the degree of ionization, and the mean molecular weight of ions. We find…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
Heusler alloys have been intensively studied due to the wide variety of properties that they exhibit. One of these properties is of particular interest for technological applications, i.e. the fact that some Heusler alloys are…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…