Related papers: Ab-initio calculation of phonon dispersion curves:…
We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce…
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…
We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a force-constants functional with respect to the first-order…
First-principles phonon calculations have been widely performed for studying vibrational properties of condensed matter, where the dynamical matrix is commonly constructed via supercell force-constant calculations or the linear response…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…
We present the full in-plane phonon dispersion of graphite obtained from inelastic x-ray scattering, including the optical and acoustic branches, as well as the mid-frequency range between the $K$ and $M$ points in the Brillouin zone, where…
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…
We review calculations and measurements of the phonon-dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character…
We apply the compressive sensing lattice dynamics (CSLD) method to calculate phonon dispersion for crystalline solids. While existing methods such as frozen phonon, small displacement, and linear response are routinely applied for phonon…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…
In an attempt to provide a clearer understanding of the impressive increase in T_c under pressure in elemental Li, linear response calculation of the phonon dispersion curves, electron-phonon matrix elements, phonon linewidths and mode…
We have calculated the dispersion curves of H vibrational modes on Pt(111), using first-principles, total energy calculations based on a mixed-basis set and norm-conserving pseudopotentials. Linear response theory and the harmonic…
A simple and accurate method of calculating phonon spectra in mixed semiconductors alloys, on the basis of preliminarily (from first principles) relaxed atomic structure, is proposed and tested for (Zn,Be)Se and (Ga,In)As solid solutions.…
We present a new interpretation of measured Raman frequencies of a high-pressure structure of Silicon which was assigned previously to the beta-tin phase. Our results show that the beta-tin->Imma->sh phase transitions have been already…
The phonon dispersion curves of cubic BaTiO_3 have been computed within a first-principles approach and the results compared to the experimental data. The curves obtained are very similar to those reported for KNbO_3 by Yu and Krakauer…
Sorting and assigning phonon branches (e.g., longitudinal acoustic) of phonon modes is important for characterizing the phonon bands of a crystal and the determination of phonon properties such as the Gr\"uneisan parameter and group…
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…
Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the…
Mesoscopic numerical simulation has become an important tool in thermal management and energy harvesting at the micro/nano scale, where the Fourier's law failed. However, it is not easy to efficiently solve the phonon Boltzmann transport…
We present a first-principles approach for calculating phonon-polariton dispersion relations. In this approach, phonon-photon interaction is described by quantization of a Hamiltonian that describes harmonic lattice vibrations coupled with…