Related papers: Hydrogen and Deuterium Tunneling in Niobium
We perform ab initio calculations of hydrogen-based tunneling defects in alumina to identify deleterious two-level systems (TLS) in superconducting qubits. The defects analyzed include bulk hydrogenated Al vacancies, bulk hydrogen…
Past experiments about hydrogen absorption in niobium have revealed specific properties about interactions between interstitial hydrogen atoms. It has been reported that there are long-range attractive and short-range repulsive interactions…
Simulations on a Lennard-Jones computer glass are performed to study effects arising from defects in glasses at low temperatures. The numerical analysis reveals that already a low concentration of defects may dramatically change the low…
Hydrogen bonds play a pivotal role in chemistry, biology, and condensed-matter physics, where quantum tunnelling can strongly influence structure and dynamics. Isotope substitution (H $\rightarrow$ D) provides a sensitive probe of such…
We developed a calorimeter with a vacuum container made of superconducting niobium (Nb) to study monolayers of helium adsorbed on graphite which are prototypical two-dimensional quantum matters below 1 K. Nb was chosen because of its small…
We employed a fully optimized Shadow Wave Function (SWF) in combination with Variational Monte Carlo techniques to investigate the properties of HD molecules and molecular ortho-deuterium (o-D_2) in bulk solid para-hydrogen (p-H_2).…
Recent studies of neutral gas-phase reactions characterized by barriers show that certain complex forming processes involving light atoms are enhanced by quantum mechanical tunneling at low temperature. Here, we performed kinetic…
In this study, we demonstrate that defected h--BN (1B-3N and 1N-3B defects) can be used as a suitable membrane for hydrogen purification and helium separation using density functional theory (DFT) calculations and molecular dynamics…
Hydrogen tunneling is an important process that impacts reaction rates and molecular spectra. Describing and understanding this process requires a quantum mechanical treatment of the transferring hydrogen. The nuclear-electronic orbital…
Using the pseudopotential density functional method, we find that a Be atom on a nanostructure with H2 molecules forms a Be-dihydrogen complex through the hybridization of the Be s or p orbits with the H2 sigma orbits and the binding energy…
Density functional theory calculations have been performed on Indium nanoclusters (Inn, n= 3 to 10) to explore the relative stability among their different isomers and interaction with H2. Geometry optimizations starting from initial…
Through CaH2 chemical reduction of a parent R3+Ni3+O3 perovskite form, superconductivity was recently achieved in Sr-doped NdNiO2 on SrTiO3 substrate. Using density functional theory (DFT) calculations, we find that stoichiometric NdNiO2 is…
High-strength steel is a structural metal crucial for load-bearing components yet is known to be highly susceptible to hydrogen embrittlement (HE). Vanadium (V) and niobium (Nb) containing precipitated carbides introduce strong hydrogen…
Density functional theory (DFT) is applied to atomic spectra under perturbations of superfluid liquid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the impurity atom, and the electronic DFT is…
We present a magnetic trapping scheme for neutral atoms based on a hybrid of Ioffe-Pritchard and Time-averaged Orbiting Potential traps. The resulting double-well magnetic potential has readily controllable barrier height and well…
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…
We study bistability in the electron transport through a ring of N coupled quantum dots with two orbitals in each dot. One orbital is localized (called b orbital) and coupling of the b orbitals in any two dots is negligible; the other is…
Recent measurements of the scattering of He and Ne atoms at Rh(110) suggest that these two rare-gas atoms measure a qualitatively different surface corrugation: While Ne atom scattering seemingly reflects the electron-density undulation of…
We consider bound and scattering states of the one-dimensional dimer formed by two coupled non-identical atoms when one of them also interacts with the zero-range potential located at the origin. By calculating the dimer localized and…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…