Related papers: Effect of hydrogen bonding on infrared absorption …
Within a minimal model for the iron-based superconductors in which itinerant electrons interact with a band of local moments, we derive a a general conclusion for multi-band superconductivity. In a multi-band superconductor, due to the…
In this work we perform an ab-initio study of an ideal two-dimensional sample of 4He atoms, a model for 4He films adsorbed on several kinds of substrates. Starting from a realistic hamiltonian we face the microscopic study of the excitation…
Kim et al. have reported a dependence of the infrared excitation energies of boron acceptors in diamond on the isotopic mass of the carbon atoms. We show that this change can be quantitatively interpreted as induced by a change in the hole…
It has been recently predicted theoretically that due to nuclear motion light and heavy hydrogen molecules exposed to strong electric field should exhibit substantially different tunneling ionization rates (O.I. Tolstikhin, H.J. Worner and…
An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that…
Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…
One-atom-thick crystals are impermeable to atoms and molecules, but hydrogen ions (thermal protons) penetrate through them. We show that monolayers of graphene and boron nitride can be used to separate hydrogen ion isotopes. Employing…
Using density functional theory, we examine a nitrogen-doped anionic golden cage (NAu$_{16}^-$). For the exohedral adsorption that is more stable than the endohedral doping, the bridge and hollow sites have larger binding energies than the…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Janus derivatives of 2H MX2 (M = Mo/W; X = S/Se), namely MSSe, have already been experimentally realized and explored for applications in photocatalysis, photovoltaics, and optoelectronics. Focusing on the photocatalytic properties of these…
We apply the Dynamical Mean Field Theory to calculate the low-density limit of the optical conductivity in the Holstein model. This non perturbative treatment allows to span continuously from the weak-coupling quasi-free electron behaviour…
The effect of interstitial hydrogen on the elastic properties of $\alpha$-iron is investigated using \textit{ab initio} density functional theory. We find that while the overall strength properties are reduced by H, the effects are mainly…
We study the effect of electron doping on the bonding character and stability of two-dimensional (2D) structures of elemental boron, called borophene, which is known to form many stable allotropes. Our {\em ab initio} calculations for the…
Born-Oppenheimer (BO) potential in any material. The proton potential surfaces in the hydrogen bonded superprotonic conductor Rb3H(SO4)2 are extracted from the momentum distribution measured using Deep Inelastic Neutron Scattering(DINS).…
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this…
We present the first infrared (IR) gas phase spectrum of a large and astronomically relevant PAH cation (C$_{42}$H$_{18}$$^+$, HBC$^+$) and its di-cation (C$_{42}$H$_{18}$$^{2+}$, HBC$^{2+}$). The spectra are recorded via infrared…
We apply weak-coupling perturbation theory and strong-coupling perturbation theory to the Holstein molecular crystal model in order to elucidate the effects of anisotropy on polaron properties in D dimensions. The ground state energy is…
We have investigated the effects of either distorting hydrogen bonds or removing proton degeneracy on the thermodynamic properties of a minimal model for associating liquids. The presence of two liquid phases and a density anomaly is…
Effects of the bond dilution on the critical temperatures, phase diagrams and the magnetization behaviors of the isotropic and anisotropic quantum Heisenberg model have been investigated in detail. For the isotropic case, bond percolation…
Heavily doping graphene by intercalation can raise its Fermi level near an extended van Hove singularity, potentially inducing correlated electronic phases. Intercalation also modifies the band structure: dopants may hybridize with carbon…