Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials

Abstract

The authors develop a first-principles methodology to fully address a fundamental process in solids, namely, the phonon-induced inelastic scattering of x-rays, electrons, or neutrons. Beside obtaining excellent agreement between theory and experiment, they demonstrate that multiphonon effects can modify drastically scattering signals for a wide range of scattering wavevectors. The present method opens the way for large-scale high-throughput calculations, enabling accurate interpretation of ultrafast diffuse scattering experiments.