Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids

Zacharias, Marios; Seiler, Hélène; Caruso, Fabio; Zahn, Daniela; Giustino, Feliciano; Kelires, Pantelis C.; Ernstorfer, Ralph

doi:10.1103/physrevlett.127.207401

Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids

Journal Article · Tue Nov 09 00:00:00 EST 2021 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.127.207401· OSTI ID:1980231

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Cyprus Univ. of Technology, Limassol (Cyprus); OSTI
Fritz Haber Institute of the Max Planck Society, Berlin (Germany)
Christian Albrechts Univ., Kiel (Germany)
Univ. of Texas, Austin, TX (United States)
Cyprus Univ. of Technology, Limassol (Cyprus)
Fritz Haber Institute of the Max Planck Society, Berlin (Germany); Technische Univ. Berlin (Germany)

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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Texas, Austin, TX (United States)

Sponsoring Organization:: European Research Council (ERC); Swiss National Science Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0020129

OSTI ID:: 1980231

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 20 Vol. 127; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids

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