Related papers: Phonon Dispersion Calculation for Binary Alloys Us…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
Inelastic neutron scattering measurements are utilized to explore relative changes in the generalized phonon density of states of nanocrystalline Si1xGex thermoelectric materials prepared via ball milling and hot-pressing techniques.…
We present an analysis of the vibrational dynamics of metal vicinal surfaces using the embedded atom method to describe the interaction potential and both a real space Green's function method and a slab method to calculate the phonons. We…
The effect of the electron-phonon interaction on magnetization relaxation is studied within the framework of first-principles scattering theory for Fe, Co, and Ni by displacing atoms in the scattering region randomly with a thermal…
We present an investigation of the lattice dynamics of the charge-density-wave compound 2H-NbSe2. We analyze the precise nature of the wave vector dependent electron-phonon coupling (EPC) and derive the bare dispersion of the…
We investigate the dynamical structure factor associated with lattice fluctuations in a model that approximates the manganites. It involves electrons strongly coupled to core spins, and to lattice distortions, in a weakly disordered…
A new method for extracting neutron densities from intermediate energy elastic proton-nucleus scattering observables uses a global Dirac phenomenological (DP) approach based on the Relativistic Impulse Approximation (RIA). Data sets for…
Understanding phonon and charge propagation in superconducting devices plays an important role in both performing low-threshold dark matter searches and limiting correlated errors in superconducting qubits. The Geant4 Condensed Matter…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a…
From nano-scale heat transfer point of view, currently one of the most interesting and challenging tasks is to quantitatively analyzing phonon mode specific transport properties in solid materials, which plays vital role in many emerging…
We explore the possibility of extracting information about lattice dynamics in simple crystal structures from the neutron pair-density function (PDF) through inverse data analysis. Contrary to the claims by Dimitrov, Louca, and Roeder…
In this paper, we investigate the electronic band structure, lattice dynamics and electron-phonon interaction in $\delta$-NbN, $\varepsilon$-NbN and WC-NbN by performing systematic ab initio calculations based on DFT-GGA. The calculated…
We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In…
The thermodynamical ground-state properties and static response in both cold atoms at or close to unitarity and neutron matter are determined using a recently proposed Density Functional Theory (DFT) based on the s-wave scattering length…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
We study graphene antidot lattices -- superlattices of perforations (antidots) in a graphene sheet -- using a model that accounts for the phonon-modulation of the $\pi$-electron hopping integrals. We calculate the phonon spectra of selected…
Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…
The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for…
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…