First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite

Tadano, Terumasa; Saidi, Wissam A.

doi:10.1103/physrevlett.129.185901

Title: First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite

Journal Article · Tue Oct 25 00:00:00 EDT 2022 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.129.185901· OSTI ID:2202777

^[1]; Saidi, Wissam A. ^[2]

National Institute for Materials Science (NIMS), Tsukuba (Japan)
National Energy Technology Laboratory (NETL), Pittsburgh, PA (United States); University of Pittsburgh, PA (United States)

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 phonon spectrum with strong anharmonic broadening. On top of the conventional first-order self-consistent phonon (SC1) dynamical matrix, the proposed method incorporates frequency renormalization effects by the bubble self-energy within the QP approximation. We apply the developed methodology to the strongly anharmonic α-CsPbBr₃ that displays phonon instability within the harmonic approximation in the whole Brillouin zone. While the SC1 theory significantly underestimates the cubic-to-tetragonal phase transition temperature (T_c) by more than 50%, we show that our approach yields T_c = 404–423 K, in excellent agreement with the experimental value of 403 K. Furthermore, we also demonstrate that an accurate determination of QP peaks is paramount for quantitative prediction and elucidation of phonon linewidth.

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Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

OSTI ID:: 2202777

Journal Information:: Physical Review Letters, Vol. 129, Issue 18; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite

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