Related papers: Vibrational zero point energy for H-doped Silicon
The thermodynamic properties of the superconducting state induced in metallic molecular hydrogen under the influence of pressure 347 GPa were determined. In particular, it has been shown that the critical temperature ($T_{C}$) changes in…
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2}…
We present a study of the high-temperature spectral component in meteor fireballs, with a particular focus on neutral hydrogen at 656.28 nm and ionised silicon doublet at 634.71 nm and 637.14 nm. By analysing spectra from the European…
The search for the Majorana fermions in condensed matter physics has attracted much attention, partially because they may be used for the fault-tolerant quantum computation. It has been predicted that the Majorana zero mode may exist in the…
Scattering angle differential cross sections for the He+ + He single electron capture process are studied using plane wave Born approximation models for projectile energies between 30 keV and 1.89 MeV. Within this simplistic framework, we…
Hydrogenated amorphous silicon is well known for its various alloys and wide ranging opto-electronic properties. Hydrogenated silicon sub-oxide (aSiO:H) is one of them. The effect of boron doping on optoelectronic properties of the aSiO:H…
The hydrogen binding energy in the Pauli-Fierz model with the spin Zeeman term is determined up to the order alpha cube, where alpha denotes the fine-structure constant.
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
We present an accurate theoretical determination of rovibrational energy levels of the hydrogen molecule and its isotopologues in its electronic ground state. We consider all significant corrections to the Born-Oppenheimer approximation,…
We study dissipation effects for electrons on the surface of liquid helium, which may serve as qubits of a quantum computer. Each electron is localized in a 3D potential well formed by the image potential in helium and the potential from a…
We use high signal-to-noise ratio, high-resolution VLT-UVES data of Q J0643-5041 amounting to a total of more than 23 hours exposure time and fit the neutral hydrogen, metals and H2 absorption features with multiple-component Voigt…
Rotation-vibration spectra of the nitric acid molecule, HNO\3, are calculated for wavenumbers up to 7000~\cm. Calculations are performed using a Hamiltonian expressed in internal curvilinear vibrational coordinates solved using a hybrid…
The direction and impact parameter dependence of electronic stopping power, along with its velocity threshold behavior, is investigated in a prototypical small band gap semiconductor. We calculate the electronic stopping power of H in Ge, a…
Silicon is a key semiconducting material for electrical devices and hybrid quantum systems where low temperatures and zero-spin isotopic purity can enhance quantum coherence. Electrical conductivity in Si is characterised by carrier freeze…
Transition state calculation is a critical technique to understand and predict versatile dynamical phenomena in solids. However, the transition state results obtained at zero Kelvin are often utilized for prediction or interpretation of…
If a deuterated molecule containing strong intramolecular hydrogen bonds is placed in a hydrogenated solvent it may preferentially exchange deuterium for hydrogen. This preference is due to the difference between the vibrational zero-point…
Protons at the water/vapor interface are relevant for atmospheric and environmental processes, yet to characterize their surface affinity on the quantitative level is still challenging. Here we utilize phase-sensitive sum-frequency…
We present calculations of the self-energy correction to the $E1$ transition amplitudes in hydrogen-like ions, performed to all orders in the nuclear binding strength parameter. Our results for the $1s$-$2p_{1/2}$ transition for the…
The present research work is focused on the effect of activation procedure on the hydrogen absorption-desorption properties of new rare earth transition metal compound based on Sm(Co0.6Fe0.2Zr0.16B0.04)7.5 composition. Crystal structure and…
The properties of helium-filled nanopores in amorphous silicon are elucidated by combining theoretical knowledge of helium electronic structure with the results of Scanning Transmission electron microscopy/electron energy loss spectroscopy…