Related papers: Study of anharmonicity in Zirconium Hydrides using…
The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "$2n+1$" theorem to calculate anharmonic…
Inelastic neutron scattering measurements on silver oxide (Ag$_2$O) with the cuprite structure were performed at temperatures from 40 to 400\,K, and Fourier transform far-infrared spectra were measured from 100 to 300\,K. The measured…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
Zirconium hydride is an important material for storage of hydrogen isotopes. Here we report the structural, electronic, vibrational and thermodynamic properties of ZrH2, ZrD2 and ZrT2 using density functional theory (DFT). The structural…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
A measurement of beam-helicity asymmetries for single-hadron production in deep-inelastic scattering is presented. Data from the scattering of 27.6 GeV electrons and positrons off gaseous hydrogen and deuterium targets were collected by the…
A series of semi-inclusive deep-inelastic scattering measurements on deuterium, helium, neon, krypton, and xenon targets has been performed in order to study hadronization. The data were collected with the HERMES detector at the DESY…
Inelastic neutron scattering (INS) spectra of hydrogen in face-centered cubic palladium have been calculated considering nuclear quantum effects (NQE) at finite temperatures. The calculations were performed using semiclassical Brownian…
A scattering resonance is one of the most striking quantum effects in low-temperature molecular collisions. Predicted decades ago theoretically, they have only been resolved experimentally for systems involving at most four atoms. Extension…
Atomic vibrational dynamics in cuprite, Cu2O, was studied by inelastic neutron scattering and molecular dynamics (MD) simulations from 10 K to 900 K. Above 300 K, a diffuse inelastic intensity (DII) appeared, obscuring the high-energy…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…
The temperature dependence of the phonon spectrum in the superconducting transition metal dichalcogenide 2H-NbS$_2$ is measured by diffuse and inelastic x-ray scattering. A deep, wide and strongly temperature dependent softening, of the two…
The distribution of the azimuthal angle for the charged hadrons has been studied in the hadronic centre-of-mass system for neutral current deep inelastic positron-proton scattering with the ZEUS detector at HERA. Measurements of the…
Observations of ammonia in interstellar environments have revealed high levels of deuteration, and all its D-containing variants, including ND$_3$, have been detected in cold prestellar cores and around young protostars. The observation of…
Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmonic effects is, however, delicate as it relies on…
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is known to become inaccurate or to break down completely in many…
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and…
Barium zirconate (BaZrO$_3$) is one of the very few perovskites that is claimed to retain an average cubic structure down to \SI{0}{\K}, while being energetically very close to an antiferrodistortive phase obtained by condensation of a soft…
The parity-violating asymmetries between a longitudinally-polarized electron beam and an unpolarized deuterium target have been measured recently. The measurement covered two kinematic points in the deep inelastic scattering region and five…
The interplay between charge density wave (CDW) order and superconductivity has attracted much attention. This is the central issue of along standing debate in simple transition metal dichalcogenides without strong electronic correlations,…