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- W4226204635 abstract "Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as nonequilibrium states. A quantitative analysis of inelastic scattering in terms of phonon excitations requires identifying the role of multiphonon processes. Here, we develop an efficient first-principles methodology for calculating the all-phonon quantum mechanical structure factor of solids. We demonstrate our method by obtaining excellent agreement between measurements and calculations of the diffuse scattering patterns of black phosphorus, showing that multiphonon processes play a substantial role. The present approach constitutes a step towards the interpretation of static and time-resolved electron, x-ray, and neutron inelastic scattering data." @default.
- W4226204635 created "2022-05-05" @default.
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- W4226204635 date "2021-11-09" @default.
- W4226204635 modified "2023-10-16" @default.
- W4226204635 title "Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids" @default.
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- W4226204635 doi "https://doi.org/10.1103/physrevlett.127.207401" @default.
- W4226204635 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34860053" @default.
- W4226204635 hasPublicationYear "2021" @default.
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