Related papers: Vibrational zero point energy for H-doped Silicon
We study selected transition metal related point defects in silicon and silicon carbide semiconductors by a range separated hybrid density functional (HSE06). We find that HSE06 does not fulfill the generalized Koopmans' Theorem for every…
The soft diffraction phenomena in the elastic proton-proton scattering are reviewed from the viewpoint of experiments at the LHC (TOTEM and ATLAS collaboration). In the framework of the High Energy Generalized Structure (HEGS) model the…
Hexagonal boron nitride (h-BN) is a critical material for 2D electronic devices for graphene and has attracted a considerable amount of attention owing to its structural similarity and semiconducting property. However, modifying its…
The reported diffusion constants for hydrogen in silicon vary over six orders of magnitude. This spread in measured values is caused by the different concentrations of defects in the silicon that has been studied. Hydrogen diffusion is…
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with symmetrical Hydrogen bonds. In our approach, the masses of the Hydrogen nuclei are scaled…
Despite its dominance, hydrogen has been largely ignored in studies of the abundance patterns of the chemical elements in gradual solar energetic-particle (SEP) events; those neglected abundances show a surprising new pattern of behavior.…
Heusler type compounds have long been recognized as potential thermoelectric (TE) materials. Here, the experimentally observed TE properties of Fe$_{2}$VAl are understood through electronic structure calculations in the temperature range of…
We present a nonperturbative numerical evaluation of the one-photon electron self energy for hydrogenlike ions with low nuclear charge numbers Z=1 to 5. Our calculation for the 1S state has a numerical uncertainty of 0.8 Hz for hydrogen and…
Understanding the influence of phonon-mediated processes on grazing-incidence fast atom diffraction (GIFAD) patterns is relevant for its use as a surface analysis technique. In this work, we apply the Phonon-Surface Initial Value…
We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\Sigma_g$, $\Sigma_u$, and $\Pi_u$…
The recently introduced reconciliation of the theories of special relativity and wave mechanics implies that the mass-energy equivalence principle must be expressed mathematically as H = mv^2, where H is the total energy of a particle, m is…
Copper is a detrimental impurity in silicon with high diffusivity and a high tendency to precipitate. Interaction between Cu and other defects is essential for understanding the nature of Cu precipitation in silicon. Despite extensive…
Kinetic energy driven phase transitions in Bose superfluids occur at low values of the repulsion when the values of the next-to-nearest and next-to-next-to-nearest hopping term attain certain critical values, resulting in alterations in the…
Shockwave interactions with material microstructure localizes energy into hotspots, which act as nucleation sites for complex processes such as phase transformations and chemical reactions. To date, hotspots have been described via their…
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with…
The energy differences between the face-centered cubic (FCC) and hexagonal closed packed (HCP) structures of the argon (Ar) crystal are studied using the first-principles electronic-structure approach at the level of random phase…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
An absorption dip in the spectrum of the cosmic microwave background observed by the EDGES experiment suggests an unexplained reduction of the hydrogen spin temperature at cosmic redshift z ~ 17. The mass of dark-matter axions could…
Relative order \alpha(Z\alpha)^3 shift of the energy levels induced by the vacuum polarization is reexamined for a bound system of two particles with masses m and M. Recent results for hydrogen and for positronium are shown to contain an…