Related papers: Phonon Dispersion Calculation for Binary Alloys Us…
The phonon density-of-states of transition metal diborides TMB2 with TM = Ti, V, Ta, Nb and Y has been measured using the technique of inelastic neutron scattering. The experimental data are compared with ab initio density functional…
In the present work, we have performed the phonon dispersion calculations of body-centered cubic Vanadium (V) and Niobium (Nb) with the supercell approach using different supercell size. Using DFT method, the calculated phonon spectra of V…
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…
Phonon dispersions in <100> silicon nanowires (SiNW) are modeled using a Modified Valence Force Field (MVFF) method based on atomistic force constants. The model replicates the bulk Si phonon dispersion very well. In SiNWs, apart from four…
We report an inelastic x-ray scattering investigation of phonons in FeSe superconductor. Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant…
We present the results of a neutron scattering study of the high energy phonons in the superconducting graphite intercalation compound CaC$_6$. The study was designed to address hitherto unexplored aspects of the lattice dynamics in…
In this work, a Landauer approach enabled by the Frequency Domain Perfectly Matched Layer Method (FDPML) is used to study phonon transport in a series of large 2D domains with randomly embedded nanoparticles over a wide range of…
Inelastic neutron scattering measurements on silver oxide (Ag$_2$O) with the cuprite structure were performed at temperatures from 40 to 400\,K, and Fourier transform far-infrared spectra were measured from 100 to 300\,K. The measured…
In this work, the Effective Phonon Dispersion of $\beta$- (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloy is investigated using the Phonon unfolding formalism. To capture the true randomness of the system, supercells are designed using the technique of…
We report measurements of the phonon dispersion relations in non-superconducting, oxygen-deficient PrBa2Cu3O6+x (x ~ 0.2) by inelastic neutron scattering. The data are compared with a model of the lattice dynamics based on a common…
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…
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…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
We report first-principles frozen-phonon calculations for the determination of the force-free geometry and the dynamical matrix of the five Raman-active A1g modes in YBa2Cu3O7. To establish the shape of the phonon potentials atomic forces…
This study presents the first-principles phonon calculations to understand the experimental thermal expansion ($\alpha(T)$) and lattice thermal conductivity ($\kappa_{L}$) of CoSi at high temperature region. Phonon dispersion is computed…
In this work, we present our theoretical results for the equation of state and the phonon dispersions of MnAs, as well as the Mn concentration dependence of both the lattice parameter and the phonon frequencies of the cubic GaMnAs alloys.…
The phonon renormalization across the semiconductor-to-metal crossover in FeSi is investigated by inelastic neutron scattering combined with \textit{ab-initio} lattice dynamical calculations. A significant part of reciprocal space with a…
We report results of Brillouin - Mandelstam spectroscopy of transparent alumina crystals with Nd dopants. The ionic radius and atomic mass of Nd atoms are distinctively different from those of the host Al atoms. Our results show that even a…
Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…