Related papers: Phonon Life-times from first principles self consi…
The anharmonic properties of the low-frequency E2 phonon in ZnO were measured using impulsive stimulated Raman scattering. At 5 K, the frequency and lifetime are (2.9787 +/- 0.0002) THz and (211 +/- 7) ps. The unusually long lifetime and…
Self-consistent approach for interacting phonons description in lattice, which generalized Debye model, is proposed. Notion of "self-consistent" phonons is introduced, speed of which depends on temperature and is determined from non-linear…
We have measured the lifetimes of two zone-center longitudinal acoustic phonon modes, at 320 GHz and 640 GHz respectively, in a 14 nm GaAs / 2 nm AlAs superlattice structure. By comparing measurements at 296 K and 79 K we separate the…
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…
Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
The primitive Wigner-Seitz cell and corresponding first Brillouin zone (FBZ) are typically used in calculations of lattice vibrational and transport properties as they contain the smallest number of degrees of freedom and thus have the…
Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…
Pure dephasing of an exciton in a small quantum dot by optical and acoustic phonons is calculated using the ``independent boson model''. Considering the case of zero temperature the dephasing is shown to be only partial which manifests…
Motivated by the dynamics of resonant neurons we discuss the properties of the first passage time (FPT) densities for nonmarkovian differentiable random processes. We start from an exact expression for the FPT density in terms of an…
In this paper there is presented method for ab initio calculation of the phonon spectra. The method is based upon a direct calculation of the dynamical matrix via second derivatives of the total energy. The pseudopotential technique in…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…
The phonon dynamics in a one dimensional Heisenberg spin chain coupled to finite-frequency bond phonons is studied. We present the first detailed phonon spectra for these systems using Quantum Monte Carlo. The quantum phase transition is…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of…
Ab initio calculations and a direct method are applied to derive the phonon dispersion relations and phonon density of states for the ZrC crystal. The results are in good agreement with neutron scattering data. The force constants are…
We present a model of the lattice dynamics of the rare earth titanate pyrochlores R2Ti2O7 (R=Tb, Dy, Ho), which are important materials in the study of frustrated magnetism. The phonon modes are obtained by density functional calculations,…
Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron…