LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations

Atsushi Togo; Hiroyuki Hayashi; Terumasa Tadano; Satoshi Tsutsui; Isao Tanaka

doi:10.1088/1361-648X/ac7b01

Article LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations

Atsushi Togo (Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science) ; Hiroyuki Hayashi (Kyoto University) ; Terumasa Tadano (Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science) ; Satoshi Tsutsui (Japan Synchrotron Radiation Research Institute) ; Isao Tanaka (Kyoto University)

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Atsushi Togo, Hiroyuki Hayashi, Terumasa Tadano, Satoshi Tsutsui, Isao Tanaka. LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations. JOURNAL OF PHYSICS-CONDENSED MATTER. 2022, 34 (36), 365401-365401. https://doi.org/10.1088/1361-648X/ac7b01

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Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic x-ray scattering (IXS) at 300 K and calculated by the first-principles phonon calculation with the stochastic self-consistent harmonic approximation. Spectral shapes of the IXS measurements and calculated spectral functions agreed well. We analyzed the calculated spectral functions that provide higher resolutions of the spectra than the IXS measurements. Due to strong anharmonicity, the spectral functions of these phonon branches have several peaks and the LO modes along Γ–L paths are disconnected.

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Creative Commons BY Attribution 4.0 International

Creative Commons BY Attribution 4.0 International

Keyword: Phonon calculation, IXS measurment

Date published: 2022-09-07

Publisher: Institute of Physics Publishing

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JOURNAL OF PHYSICS-CONDENSED MATTER (ISSN: 09538984) vol. 34 issue. 36 p. 365401-365401

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Manuscript type: Publisher's version (Version of record)

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First published URL: https://doi.org/10.1088/1361-648X/ac7b01

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Updated at: 2024-01-05 22:12:13 +0900

Published on MDR: 2023-02-01 11:38:48 +0900

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