Togo Atsushi, Hayashi Hiroyuki, Tadano Terumasa, Tsutsui Satoshi, Tanaka Isao
Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba, Ibaraki 305-0047, Japan.
Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto 606-8501, Japan.
J Phys Condens Matter. 2022 Jul 1;34(36). doi: 10.1088/1361-648X/ac7b01.
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.
在300K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性原理声子计算进行了计算。IXS测量的光谱形状与计算得到的光谱函数吻合良好。我们分析了计算得到的光谱函数，其提供了比IXS测量更高的光谱分辨率。由于强非谐性，这些声子分支的光谱函数有几个峰，并且沿Γ-L路径的LO模式是断开的。
