Related papers: Vibrational zero point energy for H-doped Silicon
The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…
The fundamental vibrational interval of H$_{2}^+$ has been determined to be $\Delta G _{1/2} = 2191.126\,614(17)$ cm$^{-1}$ by continuous-wave laser spectroscopy of Stark manifolds of Rydberg states of H$_2$ with the H$_{2}^+$ ion core in…
We report a first principles study of the structure and the vibrational properties of the Si(100)-H(2 \times 1) surface in an electric field. The calculated vibrational parameters are used to model the vibrational modes in the presence of…
Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…
Two-dimensional hexagonal boron nitride (hBN) has attracted large attentions as platforms for realizations for integrated nanophotonics and collective effort has been focused on the spin defect centers. Here, the temperature dependence of…
Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…
Silicon-vacancy qubits in silicon carbide (SiC) are emerging tools in quantum technology applications due to their excellent optical and spin properties. In this paper, we explore the effect of temperature and strain on these properties by…
We study the magnitude of zero-point vibration in one-component crystals. For the crystals whose constituent atoms share the same bonding geometry, we prove the existence of a characteristic temperature, T0, at which the magnitude of…
We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…
A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677…
Silicon carbide is a very promising platform for quantum applications because of extraordinary spin and optical properties of point defects in this technologically-friendly material. These properties are strongly influenced by crystal…
The measurements of non-photonic electrons (NPE), mainly produced by semileptonic decays of D and B mesons, provide information on heavy quarks production as well as properties of nuclear matter produced in heavy ion collisons. In order to…
We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…
We have developed a method to probe the temperature of surface state electrons (SSE) above a superfluid Helium-4 surface using the Seebeck effect. In contrast to previously used SSE thermometry, this technique does not require detailed…
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…
A relation between vibrational entropy and particles mean square displacement is derived in super-cooled liquids, assuming that the main effect of temperature changes is to rescale the vibrational spectrum. Deviations from this relation, in…
In order to identify potential hydrogen storage materials, worldwide attention has been focused on hydrides with high gravimetric and volumetric capacity. Hydrogen is a unique element that possess positive, negative or neutral oxidation…
We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional…
This study provides accurate results for the electronic stopping cross-sections of H, He, N, and Ne in silicon in low to intermediate energy ranges using various non-perturbative theoretical methods, including real-time time-dependent…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…