First-principles modeling of plasmons in aluminum under ambient and extreme conditions

Ramakrishna, Kushal; Cangi, Attila; Dornheim, Tobias; Baczewski, Andrew; Vorberger, Jan

doi:10.1103/physrevb.103.125118

Title: First-principles modeling of plasmons in aluminum under ambient and extreme conditions

Journal Article · Mon Mar 08 00:00:00 EST 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.103.125118· OSTI ID:1769925

^[1]; Cangi, Attila ^[2]; Dornheim, Tobias ^[2]; Baczewski, Andrew ^[3]; Vorberger, Jan ^[4]

Helmholtz-Zentrum Dresden-Rossendorf (HZDR), (Germany); Dresden Univ. of Technology (Germany); Center for Advanced Systems Understanding (CASUS), Goerlitz (Germany)
Center for Advanced Systems Understanding (CASUS), Goerlitz (Germany)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Helmholtz-Zentrum Dresden-Rossendorf (HZDR), (Germany)

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. In this work, we highlight the utility of linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties. We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure to capture the complicated physics contained in the dynamic structure factor in its full breadth.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1769925

Report Number(s):: SAND-2021-1979J; 694048; TRN: US2206779

Journal Information:: Physical Review. B, Vol. 103, Issue 12; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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