Related papers: Vibrational zero point energy for H-doped Silicon
The spin temperature of neutral hydrogen, which determines the optical depth and brightness of the 21 cm line, is determined by the competition between radiative and collisional processes. Here we examine the role of proton-hydrogen…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
The vibrational properties of three sodosilicate glasses have been investigated in the framework of Density Functional Theory. The pure vibrational density of states has been calculated for all systems and the different vibrational modes…
The possible stable singular vortex (SV) and half-quantum vortex (HQV) of the superfluid $^3$He-A phase confined in restricted geometries are investigated. The associated low-energy excitations are calculated in connection with the possible…
Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and relevant to the formation of stellar atmospheres, recombination in H-II clouds, primordial…
We compute the self-energy for the half-filled Hubbard model on a square lattice using lattice quantum Monte Carlo simulations and the dynamical vertex approximation. The self-energy is strongly momentum dependent, but it can be…
Stochastic Electrodynamics (SED) has had success modeling black body radiation, the harmonic oscillator, the Casimir effect, van der Waals forces, diamagnetism, and uniform acceleration of electrodynamic systems using the stochastic…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…
We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…
Silicon, despite its abundance and high energy density, remains underexplored as a carbon-free fuel, with limited data available on its combustion characteristics. In this work, the combustion behaviour of silicon particles is examined…
We examine the effects of the low-level substitution of S atoms by C and Si atoms on the superconductivity of H$_3$S with the $Im\bar{3}m$ structure at megabar pressure. The hole doping can fine-tune the Fermi energy to reach the electronic…
The infuences of hydrogen on the generalized stacking fault (GSF) energies of the basal plane along the <10-10> and <11-20> directions in the hcp Zr were investigated using the first-principles calculation method. The modifications of the…
Elastic energy absorption measurements versus temperature on semiconducting, semi-insulating (SI) and Fe-doped InP are reported. A thermally activated relaxation process is found only in the SI state, which is identified with the hopping of…
H2O is a unique substance with exceptional thermal properties arising from the subtle interplay between its electronic, phononic, and structural degrees of freedom. Of particular interest in H2O are the negative thermal expansion (NTE)…
The hydrogen molecule has become a test ground for quantum electrodynamical calculations in molecules. Expanding beyond studies on stable hydrogenic species to the heavier radioactive tritium-bearing molecules, we report on a measurement of…
The dynamics of the approach to equilibrium of the hydrogen atom is investigated numerically through a Monte Carlo procedure. We show that, before approaching ionization, the hydrogen atom may live in a quasi-equilibrium state,…
The zero-point lattice expansion (ZPLE) is a small variation of the lattice parameters induced by the presence of phonons in a material compared to the static lattice picture. It contributes significantly to the zero-point renormalization…
We investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler $\mathrm{ZrNiPb}$ by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that…