Related papers: Multifield phonon spectrometrics of structured liq…
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…
Phonon-phonon anharmonic effects have a strong influence on the phonon spectrum; most prominent manifestation of these effects are the softening (shift in frequency) and broadening (change in FWHM) of the phonon modes at finite temperature.…
Strain engineering is critical to the performance enhancement of electronic and thermoelectric devices because of its influence on the material thermal conductivity. However, current experiments cannot probe the detailed physics of the…
Vibrations in materials and nanostructures at sufficiently high temperatures result in anharmonic atomic displacements, which leads to new phenomena such as thermal expansion and multiphonon scattering processes, with a profound impact on…
Properties of nucleon and $\Delta$ resonances are derived from a multichannel partial wave analysis. The statistical significance of pion and photo-induced inelastic reactions off protons are studied in a multichannel partial-wave analysis.
To test basic assumptions inherent to most theories of molecular liquids and glasses, Infrared spectroscopy is carried out on short polyalcohols at temperatures ranging from far above to far below their glass transition. By analyzing…
We develop a multidimensional coupled channel method suitable for studying the interplay of bound state resonance and phonon assisted scattering of inert gas atoms from solid surfaces in one, two and three dimensions. This enables us to get…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
It is suggested that at the melting temperature the thermal phonon vibration is in self-resonance with the lattice vibration of the surface atomic/molecular layer. This self resonance occurs at a well defined temperature and triggers the…
Phonon quasi-particles have been monumental in microscopically understanding thermodynamics and transport properties in condensed matter for decades. Phonons have one-to-one correspondence with harmonic eigenstates and their energies are…
A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants (FCs) due to magnetic excitations as well as due…
An approach to compute the anharmonic peaks of the phonon dispersion curves through the ab initio calculated Hellmann-Feynman forces from a series of supercells with realistic atomic displacements of all atoms, which correspond to a given…
Together with their fingerprint modes, molecules carry coherent vibrations of all their atoms (phonons). Phonon spectra extend from $\sim$20 to more than $10^{4}\,\mu$m, depending on molecular size. These spectra are discrete but large…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
A simple approach to the many-polaron problem for both weak and intermediate electron-phonon coupling and valid for densities much smaller than those typical of metals is presented. Within the model the total energy, the collective modes…
The adiabatic cristal model is offered. It is shown that springy nuclei oscillations relatively electronic envelops and waves of such oscillations (inherent oscillations and waves) may exist in crystals. The analysis of experimental…
Femtosecond optical pulses at mid-infrared frequencies have opened up the nonlinear control of lattice vibrations in solids. So far, all applications have relied on second order phonon nonlinearities, which are dominant at field strengths…
We measured the Raman and the Infrared phonon spectrum of SmFeAsO polycrystalline samples. We also performed Density Functional Theory calculations within the pseudopotential approximation to obtain the structural and dynamical lattice…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
Important information on momentum resolved low energy charge response can be extracted from anomalous properties of bond stretching in plane phonons observed in inelastic neutron and X-ray scattering in cuprates and some other perovskites.…