Related papers: Electronic redistribution around oxygen atoms in s…
The mobility of O atoms at very low temperatures is not generally taken into account, despite O diffusion would add to a series of processes leading to the observed rich molecular diversity in space. We present a study of the mobility and…
The local electronic structure of muons (Mu) as dilute pseudo-hydrogen in single-crystalline $\beta$-Ga$_2$O$_3$ has been studied by the muon spin rotation/relaxation ($\mu$SR). High-precision measurements over a long time range of $\sim$25…
Transition-metal ions with $5d^2$ electronic configuration in a cubic crystal field are prone to have a vanishing dipolar magnetic moment but finite higher-order multipolar moments, and they are expected to exhibit exotic physical…
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of a series of chloroaluminate melts. A particular emphasis…
Molecular closed shell structures are known to form spin-singlet configurations, resulting from the spin-exchange associated with electron-electron interactions. While the vanishing total spin-moment is an immanent property of the…
Chirality-induced orbital-angular-momentum selectivity (CIOAMS) in electron transmission and scattering processes is investigated. Polarization of the OAM of an electron traversing chiral media is first studied via electronic wavepacket…
The liquid metal-liquid silicate partitioning of molybdenum and tungsten during core formation must be well-constrained in order to understand the evolution of Earth and other planetary bodies, in particular because the Hf-W isotopic system…
We examine binary mixtures of superparamagnetic colloidal particles confined to a two-dimensional water-air interface both by real-space experiments and Monte-Carlo computer simulations at high coupling strength. In the simulations, the…
We consider the resonant energy transfer from a two-dimensional Wannier exciton (donor) to a Frenkel exciton of a molecular crystal overlayer (acceptor) when the active medias are separated by a metallic layer, possibly an electrode. We…
We use classical molecular dynamics simulations to study the dynamics of sodium atoms in amorphous Na$_2$O-4SiO$_2$. We find that the sodium trajectories form a well connected network of pockets and channels. Inside these channels the…
Atomistic simulations provide a meaningful way to determine the physico-chemical properties of liquids in a consistent theoretical framework. This approach takes on particular usefulness for the study of molten carbonates, in a context…
We report the structural and magnetic properties of a new class of cobaltates with the chemical formula (BaSr)4-xLa2xCo4O15 (x = 0, 0.5 and 1). These compounds crystallize in a hexagonal structure in which cobalt ions are distributed among…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
A comprehensive numerical investigation has been conducted on the angular distribution and spectrum of radiation emitted by 855 MeV electron and positron beams while traversing a 'quasi-mosaic' bent silicon (111) crystal. This interaction…
A molecular dynamics simulation of water confined in a silica pore is performed in order to compare it with recent experimental results on water confined in porous Vycor glass at room temperature. A cylindrical pore of 40 A is created…
Understanding the electronic charge distribution around oxygen vacancies in transition metal and rare earth oxides is a scientific challenge of considerable technological importance. We show how significant information about the charge…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
We calculate the gauge invariant cumulants (and moments) associated with the Zak phase in the Rice-Mele model. We reconstruct the underlying probability distribution by maximizing the information entropy and applying the moments as…