Related papers: Effect of hydrogen bonding on infrared absorption …
The optical properties of polarons are studied in the framework of the Holstein model by applying the dynamical mean-field theory. This approach allows to enlighten important quantitative and qualitative deviations from the limiting…
In the case of Li-intercalated hexagonal boron nitride bilayer (Li-hBN), the vertex corrections of electron-phonon interaction cannot be omitted. This is evidenced by the very high value of the ratio $\lambda\omega_{D}/\varepsilon_{F}\sim…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
High pressure is a proven effective tool for modulating inter-layer interactions in semiconducting transition metal dichalcogenides, which leads to significant band structure changes. Here, we present an extended infrared study of the…
Isotopic enrichment offers cutting-edge properties of materials opening exciting research and development opportunities. In semiconductors, reached progress of ultimate control in growth and doping techniques follows nowadays the high level…
Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…
Theoretical analysis of the effect of an external vibration on proton transfer (PT) in a hydrogen bond (HB) is carried out. It is based on the two-dimensional Schr\"odinger equation with trigonometric double-well potential. Its solution…
By applying an unrestriced Hartree-Fock approximation and a Random Phase approximation to multiband Peierls-Hubbard Hamiltonians, we determine the phonon mode structure in models of transition metal oxides in the presence of intrinsic…
We investigate the leading systematic effects in ro-vibrational spectroscopy of the molecular hydrogen ions H2+ and HD+, in order to assess their potential for the realization of optical clocks that would be sensitive to possible variations…
We consider how electron-phonon interaction influences the insulator-metal transitions driven by doping in the strongly correlated system. Using the polaronic version of the generalized tight-binding method, we investigate a multiband…
We calculate the binding energy, transition energies, oscillator strength, and absorption coefficient of indirect excitons in transition metal dichalcogenide (TMDC) double layers separated by an integer number of hexagonal boron nitride…
Hydrogen bond is often assumed to be a purely electrostatic interaction between a electron-deficient hydrogen atom and a region of high electron density. Here, for the first time, we directly image hydrogen bond in real space by…
We present infrared absorption studies of solid hydrogen deuteride to pressures as high as 3.4 megabar in a diamond anvil cell and temperatures in the range 5 to 295 K. Above 198 GPa the sample transforms to a mixture of HD ,H2 and D2,…
Photoabsorption cross sections of Nd and Sm isotopes from spherical to deformed even nuclei are systematically investigated by means of the quasiparticle-random-phase approximation based on the Hartree-Fock-Bogoliubov ground states…
We investigate the optical properties of hydrogen as it undergoes a transition from the insulating molecular to the metallic atomic phase, when heated by a pulsed laser at megabar pressures in a diamond anvil cell. Most current experiments…
The frequency dependence of dynamical conductivity of the quasi-one-dimensional structures with hydrogen bonds is studied on the basis of pseudospin-electron model. It takes into account the proton-electron interaction, external…
We studied the isotope effect of phonon in the Fe-based superconductors using a phenomenological two band model for the sign-changing s-wave ($\pm$s-wave) state. Within this mean-field model, we showed that the large isotope effect is not…
Dielectric loss spectra covering 13 decades in frequency were collected for 2-ethyl-1-hexanol, a monohydroxy alcohol that exhibits a prominent Debye-like relaxation, typical for several classes of hydrogen-bonded liquids. The thermal…
The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…
Intense "blue-green" phosphorescence is commonly observed in near colourless lab-grown high-pressure high-temperature (HPHT) diamonds following optical excitation at or above the indirect bandgap. We have employed a holistic combination of…