Related papers: Vibrational zero point energy for H-doped Silicon
Solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in the isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one to study the temperature…
The astrophysical S-factor for the proton weak capture on 3He is calculated with correlated-hyperspherical-harmonics bound and continuum wave functions corresponding to realistic Hamiltonians consisting of the Argonne v14 or Argonne v18…
The proton dynamics of a 2D water monolayer confined inside a graphene slit pore is studied in Cartesian and molecular frames of reference using molecular dynamics simulations. The vibrational density of states of the proton was calculated…
This study explores the suitability of hydrogen-based plasma in direct power extraction (DPE) as a non-conventional electricity generation method. We apply computational modeling and principles in physics and chemistry to estimate different…
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
A silicon-tungsten (Si-W) sampling calorimeter, consisting of 19 alternate layers of silicon pad detectors (individual pad area of 1~cm$^2$) and tungsten absorbers (each of one radiation length), has been constructed for measurement of…
The formation of hydrogen-like muonium (Mu) has been studied as a function of implantation energy in intrinsic Si, thin films of condensed van der Waals gases (N2, Ne, Ar, Xe), fused and crystalline quartz and sapphire. By varying the…
We study the ionization process involving antiproton and hydrogen in the energy range between 0.1 keV to 500 keV, using single center close coupling approximation. We construct the scattering wave function using B-spline bases. The results…
We investigated the effect due to perpendicular magnetic field on quantum wires where spin-orbit interaction (SOI) of electrons is not neglected. Based on the calculated energy dispersion, the nonlinear ballistic conductance ($G$) and…
The spin Seebeck effect (SSE) is sensitive to thermally driven magnetic excitations in magnetic insulators. Vanadium dioxide in its insulating low temperature phase is expected to lack magnetic degrees of freedom, as vanadium atoms are…
The dipole force components in nano-sized metal hydrides are quantitatively determined with curvature and x-ray diffraction measurements. Ab-initio density functional theory is used to calculate the dipole components and the symmetry of the…
Molecular dynamics simulation is used to study thermally activated migration of hydrogen atoms in graphone, a magnetic semiconductor formed of a graphene monolayer with one side covered with hydrogen so that hydrogen atoms are adsorbed on…
In \cite{PRL2011}, the authors have {\it "conducted experiments in order to verify the thermal nature of the stimulated Hawking process at a white hole horizon in a fluid analogue gravity system"} namely the linear mode conversion giving…
The wavelength and Einstein A coefficient are calculated for all rotation-vibration transitions of $^4$He$^1$H$^+$, $^3$He$^1$H$^+$, $^4$He$^2$H$^+$ and $^3$He$^2$H$^+$, giving a complete line list and the partition function for $^4$HeH$^+$…
Hydrogen embrittlement in zirconium alloys is one of current challenges of nuclear reactor containment and can lead to a rapid decrease in mechanical properties of materials. Although many previous studies investigated the mechanism of…
While the thermoelectric figure of merit zT above 300K has seen significant improvement recently, the progress at lower temperatures has been slow, mainly limited by the relatively low Seebeck coefficient and high thermal conductivity. Here…
We have measured the dynamic structure factor of liquid 4He in Vycor using neutron inelastic scattering. Well-defined phonon-roton (p-r) excitations are observed in the superfluid phase for all wave vectors 0.3 < Q < 2.15. The p-r energies…
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-activated pathways, it is shown that large vibrational effects…
We are investigating the properties of vacancies in solid 4He with the exact zero temperature SPIGS method. Our aim is to study the possibility of phase--separation between vacancies and the perfect crystal. We find a significant…