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

Abstract

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.

Terumasa Tadano

Researcher of Materials Science

My research interests include development of computational methods and softwares for predicting thermal properties of solids, and application of machine-learning methods to material science study