Related papers: Ab-initio calculation of phonon dispersion curves:…
We observe anharmonic decay of the photoexcited coherent A1g phonon in bismuth to points in the Brillouin zone where conservation of momentum and energy are satisfied for three-phonon scattering. The decay of a coherent phonon can be…
Digital video-microscopy measurements are reported of both elastic bandstructures and overdamped phonon decay times in two-dimensional colloidal crystals. Both quantities together allow to determine the friction coefficients along various…
Taking into account the constraints imposed by the lattice symmetry, the phonon dispersion is calculated for graphene with interactions between the first and second nearest neighbors in the framework of the Born-von Karman model. Analytical…
As momentum-resolved Electron Energy Loss Spectroscopy (q-EELS) becomes more widely used for phonon measurements, better understanding of the intricacies of the acquired signal is necessary. Selection rules limit the allowed scattering,…
In this paper we present a Graphical Processing Unit accelerated mixed variational formulation for fast phononic band-structure calculation of arbitrarily complex unit cells and report speed gains of a hundred fold over unoptimized serial…
Information over the phonon band structure is crucial to predicting many thermodynamic properties of materials, such as thermal transport coefficients. Highly accurate phonon dispersion curves can be, in principle, calculated in the…
We compute the anharmonic shift of the phonon frequencies in MgB2, using density functional theory. We explicitly take into account the scattering between different phonon modes at different q-points in the Brillouin zone. The shift of the…
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…
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…
A new scheme for calculating masses and boost-invariant wave functions of heavy quarkonia is developed in a light-front Hamiltonian formulation of QCD. Only the simplest approximate version with one flavor of quarks and an ansatz for the…
Foreman and Lomer proposed in 1957 a method of estimating the harmonic forces between parallel planes of atoms of primitive cubic crystals by Fourier transforming the squared frequencies of phonons propagating along principal directions. A…
Thermal properties are of great interest in modern electronic devices and nanostructures. Calculating these properties is straightforward when the device is made from a pure material, but problems arise when alloys are used. Specifically,…
We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-phonon'' approach to the calculation of vibrational spectra…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
We improve the linear tetrahedron method to overcome systematic errors due to overestimations (underestimations) in integrals for convex (concave) functions, respectively. Our method is applicable to various types of calculations such as…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
We report the first successful application of the {\it ab initio} quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. A full phonon dispersion of diamond is successfully calculated at the variational Monte Carlo (VMC)…
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…
We employ analytic QCD (anQCD) approach to analyze the unpolarized nucleon structure function (NSF) in deep inelastic scattering ( DIS ) processes at the next-to-leading order (NLO) accuracy. Considering the unreliable results of underlying…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…