Related papers: Anharmonic phonon frequency shift in MgB2
The pressure dependence of a large number of phonon modes in CaFe2As2 with energies covering the full range of the phonon spectrum has been studied using inelastic x-ray and neutron scattering. The observed phonon frequency changes are in…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
The unusual Raman spectrum of MgB$_2$ and its formidable temperature dependence are successfully reproduced by means of a parameter-free \emph{ab initio} nonadiabatic theory that accounts for the electron-hole pair scattering mechanisms…
Ab initio investigations of structural, electronic, and dynamical properties of the high-temperature $\beta$ phase of copper pyrophosphate were performed using density functional theory. The electronic band structure shows the Mott…
We investigate the effect of isotope substitution on the electron-phonon interaction in the multi-band superconductor MgB2 using tunable laser based Angle Resolved Photoemission Spectroscopy. The kink structure around 70 meV in the $\sigma$…
Zn(CN)2 is known to have an isotropic negative thermal expansion (NTE) coefficient (about -51 x 10-6 K-1) over 10-370 K that is twice as large as that of ZrW2O8. We have measured the pressure dependence of the phonon spectra up to 30 meV…
The effect of pressure on the zone-center optical phonon modes of antimony in the A7 structure has been investigated by Raman spectroscopy. The A_g and E_g frequencies exhibit a pronounced softening with increasing pressure, the effect…
We discuss the degree of anharmonicity of dipole plasmon resonances in metal clusters. We employ the time-dependent variational principle and show that the relative shift of the second phonon scales as $N^{-4/3}$ in energy, $N$ being the…
A sharp collective charge excitation is predicted in MgB$_2$ at $\sim2.5eV$ for $q$ perpendicular to the boron layers, based on an all-electron analysis of the dynamical density response within time-dependent density functional theory. This…
The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the Helmholtz free energy within the quasiharmonic…
A nonperturbative theory of multiphonon anharmonic decay of strongly excited local mode is developed whereby the mode is considered classically and phonons, quantum mechanically. The decay rate of the mode is expressed via the negative…
The out-of-plane fluctuations of carbon atoms in a graphene sheet have been studied by means of classical molecular dynamic simulations with an empirical force-field as a function of temperature. The Fourier analysis of the out-of-plane…
We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and…
We present result of calculations of the surface phonon dispersion curves for Pt(110) using density functional theory in the local density approximation and norm conserving pseudopotentials in a mixed-basis approach. Linear response theory…
The anharmonicity of the acoustic phonon dispersion of graphene has been studied by the harmonic linear response (HLR) approach at finite temperature. This is a non-perturbative method based on the linear response of the system to applied…
Making use of the classical second moment sum rule, it is possible to convert a series of constant-Q x-ray Brillouin scattering scans (Q momentum transfer) into a series of constant frequency scans over the measured $Q$ range. The method is…
The dynamics of an exciton-LO-phonon system after an ultrafast optical excitation in an InAs/GaAs quantum dot is studied theoretically. Influence of anharmonic phonon damping and its interplay with the phonon dispersion is analyzed. The…
Nanoscale single-crystals possess modified phonon dispersions due to the truncation of the crystal. The introduction of surfaces alters the population of phonons relative to the bulk and introduces anisotropy arising from the breaking of…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
Inelastic neutron scattering is used to measure the temperature dependent phonon dispersion in Ca$_{2-x}$Sr$_{x}$RuO$_{4}$ ($x=0.4$, 0.6). The in-plane $\Sigma_{4}$ octahedral tilt mode softens significantly at the zone boundary of the high…