LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations
LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations
复制标题
通过非弹性 X 射线散射测量和第一原理计算得出 300 K 下 KCl 和 NaCl 的 LO 模式声子
DOI：
10.1088/1361-648x/ac7b01
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Tanaka Isao
中科院分区：
文献类型：
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作者：
Togo Atsushi;Hayashi Hiroyuki;Tadano Terumasa;Tsutsui Satoshi;Tanaka Isao
在 300 K 下使用非弹性 X 射线散射 (IXS) 测量了 KCl 和 NaCl 的纵向光学 (LO) 模式声子分支，并通过随机自洽谐波近似的第一原理声子计算进行了计算。 IXS 测量的光谱形状和计算的光谱函数非常吻合。我们分析了计算出的光谱函数，该函数提供了比 IXS 测量更高的光谱分辨率。由于强非谐性，这些声子分支的谱函数有几个峰值，并且沿 Γ-L 路径的 LO 模式是不连续的。
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.