Related papers: Oxygen in the Earth's core: a first principles stu…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
Geophysical measurements can reveal the structure of icy ocean worlds and cycling of volatiles. The associated density, temperature, sound speed, and electrical conductivity of such worlds thus characterizes their habitability. To explore…
Viewed as one of the grandest questions in modern science, understanding fundamental physical constants has been discussed in high-energy particle physics, astronomy and cosmology. Here, I review how condensed matter and liquid physics…
The electronic thermal conductivity of iron at Earth's core conditions is an extremely important physical property in geophysics field. However, the exact value of electronic thermal conductivity of iron under extreme pressure and…
A viscosity profile across the entire fluid outer core is found by interpolating between measured boundary values, using a differential form of the Arrhenius law governing pressure and temperature dependence. The discovery that both the…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
We have developed the first gas-grain chemical model for oxygen fractionation (also including sulphur fractionation) in dense molecular clouds, demonstrating that gas-phase chemistry generates variable oxygen fractionation levels, with a…
We investigate the Equation of State (EOS) of classical systems having 300 and 512 particles confined in a box with periodic boundary conditions. We show that such a system, independently on the number of particles investigated, has a…
We have performed high resolution XPS experiments of the Ru(0001) surface, both clean and covered with well-defined amounts of oxygen up to 1 ML coverage. For the clean surface we detected two distinct components in the Ru 3d_{5/2} core…
Molecular oxygen has been the subject of many observational searches as chemical models predicted it to be a reservoir of oxygen. Although it has been detected in two regions of the interstellar medium, its rarity is a challenge for…
The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
The grating instruments on board Chandra and XMM-Newton now allow measurements of electron densities. These rely on the ratios of fluxes in emission lines, where one line depends on both collisional and radiative decay rates. The electron…
We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough…
The reliability of modeling the far-IR continuum to 13CO J=1-0 spectral line ratios applied to the Orion clouds (Wall 2006) is tested by applying the models to simulated data. The two-component models are found to give the dust-gas…
Experimental tests are in progress to evaluate the accuracy of the modeled iron opacity at solar interior conditions, in particular to better constrain the solar abundance problem [S. Basu and H.M. Antia, Physics Reports 457, 217 (2008)].…
We study a system of penetrable bosons embedded in a spherical surface. Under the assumption of weak interaction between the particles, the ground state of the system is, to a good approximation, a pure condensate. We employ thermodynamic…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…