Related papers: Vibrational zero point energy for H-doped Silicon
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
The renormalization of the band structure at zero temperature due to electron-phonon coupling is investigated in diamond, BN, LiF and MgO crystals. We implement a dynamical scheme to compute the frequency-dependent self-energy and the…
Hydrogen has been almost completely ignored in studies of the abundance patterns of the chemical elements in solar energetic particles (SEPs). We seek to find impulsive events where H fits these abundance patterns and document the events…
The electron-phonon interaction (EPI) effect in single-walled carbon nanotube is investigated by the nonequilibrium Green's function approach within the Born approximation. Special attention is paid to the EPI induced Joule heating…
We report vibrational sum frequency generation spectra from supported lipid bilayers in which the OH and the CH stretching signals are probed at different salt concentrations. Atomistic simulations show a negligible impact of salt on the OH…
Electronic stopping of H and He ions in metals and insulators is analyzed at velocities below 0.2 atomic units, i.e. below 1 keV for H and below 4 keV for He. In metals, stopping of H ions is affected by d-electrons only when the d-band…
The thermodynamics of solid (hcp) He-4 is studied theoretically by means of unbiased Monte Carlo simulations at finite temperature, in a wide range of density. This study complements and extends previous theoretical work, mainly by…
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering.…
The structural stabilities of the monoclinic and tetragonal phases of Si-doped HfO$_{2}$ at finite temperatures were analyzed using a computational scheme to assess the effects of impurity doping. The finite temperature effects considered…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
The thermoelectric properties of nanostructured silicon are not fully understood despite their initial promise. While the anomalously low thermal conductivity has attracted much work, the impact of nanostructuring on the power factor has…
This study presents a comprehensive computational investigation of the vibration density of states (VDOS) of a silica nanopore, systematically evaluating a range of force fields against inelastic neutron scattering results. We analyze the…
Liquid helium under negative pressure represents a unique possibility for studying the macroscopic quantum nucleation phenomena in condensed media. We analyze the quantum cavitation rate of single electron bubbles at low temperatures down…
The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is most prominently seen in the weak…
Small hydrocarbons are an important organic reservoir in protostellar and protoplanetary environments. Constraints on desorption temperatures and binding energies of such hydrocarbons are needed for accurate predictions of where these…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
An abrupt drop in the moment of inertia recently found in solid helium 4 is explained in terms of dynamics of zero-point vacancies (ZPV). Mechanical decoupling of ZPV from the motion of the container due to Bose statistics is developed to a…
To explain the matter-antimatter asymmetry in the Zee-Babu (ZB) model, the sphaleron process in the baryogenesis scenario is calculated. It always satisfies the de-coupling condition and the strength of phase transition ($S$) is always…
We present the evolution of the structural, electronic, and lattice dynamical properties, as well as the electron-phonon coupling and superconducting critical temperature ($T_c$) of ScH$_2$ and YH$_2$ metal hydrides solid solutions, as a…