相关论文: Understanding atom probe's analytical performance …
Several diatomic transition metal oxides, rare-earth metal oxides and fluorides have the unusual property that their bond dissociation energy is larger than their ionization energy. In these molecules, bound levels above the ionization…
Recent advances in many-body physics have made it possible to study correlated electron systems at the two-particle level. In Dynamical Mean-Field theory, it has been shown that the metal-insulator phase diagram is closely related to the…
A detailed interface study was conducted on a Fe/MgO/Fe system using laser assisted 3D atom probe. It exhibits an additional oxide formation at the second interface of the multilayer structure independent of laser wavelength, laser fluence…
We study the current discrepancy between the model-predicted and measured concentrations of Fe++ and Fe3+ in ionized nebulae. We calculate a set of photoionization models, updated with the atomic data relevant to the problem, and compare…
Polaron-mediated charge transport in {\alpha}-Fe2O3 plays a central role in its performance as a gas-sensing material, yet the atomistic interaction between surface adsorbates and polarons remains insufficiently understood. Here, density…
The worldwide developments of electric vehicles, as well as large-scale or grid-scale energy storage to compensate the intermittent nature of renewable energy generation has generated a surge of interest in battery technology. Understanding…
We have studied radiofrequency capacitively coupled plasmas in pure O2 using single mode laser cavity ringdown spectroscopy of oxygen atoms at 630 nm. The absolute atom densities and translational temperatures were determined over a range…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
First-principles calculations are used to gauge different levels of approximation to calculate the magnetocrystalline anisotropy energies (MAE) of five $L1_0$ FeMe alloys (Me=Co, Cu, Pd, Pt, Au). We find that a second-order perturbation…
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
Bose-Einstein correlations between identified charged pions are measured for $p$+Pb collisions at $\sqrt{s_{\mathrm{NN}}}=5.02$ TeV using data recorded by the ATLAS detector at the LHC corresponding to a total integrated luminosity of $28$…
The dynamics of a probe particle is highly influenced by the nature of the bath in which it is immersed. In particular, baths composed by active (e.g., self-propelled) particles induce intriguing out-of-equilibrium effects on tracer's…
We revisit recent developments in the theoretical foundations of time-dependent density functional theory (TDDFT). TDDFT is then applied to the calculation of total cross sections for ionization processes in the antiproton-Helium collision…
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 use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO$_2$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the…
Ionization electron diffusion in Liquid Argon Time Projection Chambers (LArTPCs) has typically been considered at the detector design stage, but little attention has been given to its effects on calibration and particle identification. We…
The evaporation mechanisms during laser-assisted field evaporation of thermally grown chromia is investigated with the newest generation of commercial atom probe tomography instrument, equipped with a deep-UV laser (257.5 nm, 4.8 eV photon…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
In this paper, we demonstrate that atom probe tomography (APT) can be applied to small-molecule organic materials. We show that APT can provide an unprecedented combination of mass resolution of $\lt 1~\mathrm{Da}$, spatial resolution of…
We show that atomic alignment presents a reliable way to study topology of astrophysical magnetic fields. The effect of atomic alignment arises from modulation of the relative population of the sublevels of atomic ground state pumped by…