Related papers: Phonon Dispersion Calculation for Binary Alloys Us…
We present a lattice calculation of the neutron and proton electric dipole moments (EDM's) with $N_f=2+1$ flavors of domain-wall fermions. The neutron and proton EDM form factors are extracted from three-point functions at the…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
We report a phonon density of states measurement of $\alpha$-ZnCl$_{2}$ using the coherent inelastic neutron scattering technique and a lattice dynamical calculation in four crystalline phases of ZnCl$_{2}$ using a transferable interatomic…
The dispersion in the entire Brillouin zone and the temperature dependence (right up to the melting temperature) of the anharmonic frequency shift and phonon damping in a number of fcc metals is investigated on the basis of microscopic…
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…
For over a century, x-ray scattering has been the most powerful tool for determining the equilibrium structure of crystalline materials. Deviations from perfect periodicity, for example due to thermal motion of the atoms, reduces the…
Phonon measurements in the A15-type superconductors were complicated in the past because of the unavailability of large single crystals for inelastic neutron scattering, e.g., in the case of Nb$_3$Sn, or unfavorable neutron scattering…
We present the vibrational properties and phonon dispersion for quasi-2D hybrid organic-inorganic perovskites (BA)$_2$CsPb$_2$I$_7$, (HA)$_2$CsPb$_2$I$_7$, (BA)$_2$(MA)Pb$_2$I$_7$, and (HA)$_2$(MA)Pb$_2$I$_7$ calculated from first…
We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB_2 and the isostructural AlB_2 within the framework of density functional perturbation theory using a mixed-basis…
Raman scattering in the three-dimensional Dirac semimetal Cd3As2 shows an intricate interplay of electronic and phonon degrees of freedom. We observe resonant phonon scattering due to interband transitions, an anomalous anharmonicity of…
We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…
The lattice dynamics of FeSb2 is investigated by the first-principles DFT calculations and Raman spectroscopy. All Raman and infra-red active phonon modes are properly assigned. The calculated and measured phonon energies are in good…
Neutrons have played an important role in advancing our understanding of the pairing mechanism and the symmetry of the superconducting energy gap in the iron arsenide compounds. Neutron measurements of the phonon density-of-state are in…
We present a lattice dynamics study of orthorhombic antimony sulphide (Sb2S3) obtained using density-functional calculations in conjunction with the supercell force-constant method. The effect of Born effective charges is taken into account…
First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds…
We investigate the low energy acoustical and optical modes in $\mathrm{HgBa_2CuO_{4+\delta}}$ using inelastic x-ray scattering (IXS). The experimental phonon dispersion and the dynamical structure factor are compared with an atomic shell…
Intriguing lattice dynamics has been predicted for aperiodic crystals that contain incommensurate substructures. Here we report inelastic neutron scattering measurements of phonon and magnon dispersions in Sr14Cu24O41, which contains…
We report an experimental and theoretical investigation of the lattice dynamics and thermal properties of the actinide dioxide NpO$_2$. The energy-wavevector dispersion relation for normal modes of vibration propagating along the $[001]$,…
The electron-phonon coupling and the corresponding energy exchange was investigated experimentally and by ab initio theory in non-equilibrium states of the free-electron metal aluminium. The temporal evolution of the atomic mean squared…
To understand spin interactions in materials of the Cu$_2$Sb structure type, inelastic neutron scattering of Fe$_2$As single crystals was examined at different temperatures and incident neutron energies. The experimental phonon spectra…