Related papers: Reliable lattice dynamics from an efficient densit…
Point defects exist widely in engineering materials and are known to scatter vibrational modes to reduce thermal conductivity. The Klemens description of point defect scattering is the most prolific analytical model for this effect. This…
We introduce the first extension of a Lattice Gas Automaton (LGA) model to accurately replicate observed emergent phenomena in granular materials with a special focus on previously unexplored jamming transitions by incorporating…
Acoustic transparency is the capability of a medium to transmit mechanical waves to adjacent media, without scattering. This characteristic can be achieved by carefully engineering the acoustic impedance of the medium -- a combination of…
Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with…
We measured the Raman and the Infrared phonon spectrum of SmFeAsO polycrystalline samples. We also performed Density Functional Theory calculations within the pseudopotential approximation to obtain the structural and dynamical lattice…
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
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…
We report on the phonon dynamics of LiYF4 obtained by direct method using first principle calculations. The agreement between experimental and calculated modes is satisfactory. An inversion between two Raman active modes is noticed compared…
Lattice dynamics for five ordered PMN supercells were calculated from first principles by the frozen phonon method. Maximal symmetries of all supercells are reduced by structural instabilities. Lattice modes corresponding to these…
We consider a one-dimensional mono-atomic lattice with random perturbations of masses spread over a finite number of particles. Assuming Newtonian dynamics and linear nearest-neighbour interactions and allowing for a provision of pinning…
We provide a theoretical framework for the prediction and interpretation of momentum dependent phonon spectra due to coherent inelastic scattering of electrons. We complete the approach with first principles lattice dynamics using periodic…
Within periodic materials and structures, wave scattering and dispersion occur across constituent material interfaces leading to a banded frequency response. In an earlier paper, the elastodynamics of one-dimensional periodic materials and…
A density-functional approach on the hexagonal graphene lattice is developed using an exact numerical solution to the Hubbard model as the reference system. Both nearest-neighbour and up to third nearest-neighbour hoppings are considered…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…
The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces. While their capability for modeling phonon properties is…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
Classical thermal transport theories that preserve rotational symmetry, predict strong anharmonic scattering of out-of-plane lattice vibrational modes called flexural phonons in flat suspended graphene sheets. Such strong scattering…
Quantitative knowledge of electron-phonon coupling is important for many applications as well as for the fundamental understanding of nonequilibrium relaxation processes. Time-resolved diffraction provides direct access to this knowledge…