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 $\Gamma$--L paths are disconnected.

References in corpus (10)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Distribution of phonon lifetime in Brillouin zone
• The Stochastic Self-Consistent Harmonic Approximation: Calculating Vibrational Properties of Materials with Full Quantum and Anharmonic Effects
• First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals
• Intrinsic localized mode and low thermal conductivity of PbSe
• Anharmonic phonon spectra of PbTe and SnTe in the self-consistent harmonic approximation
• First-principles calculations of phonon frequencies, lifetimes and spectral functions from weak to strong anharmonicity: the example of palladium hydrides
• Phonon anharmonicity: a pertinent review of recent progress and perspective
• Two-phonon contributions to inelastic x-ray scattering spectra of MgB2

Cited by in corpus (3)

• Implementation strategies in phonopy and phono3py
• Anharmonic phonon behavior via irreducible derivatives: self-consistent perturbation theory and molecular dynamics
• Impact of Exchange-Correlation Functionals on Predictions of Phonon Hydrodynamics: A Study of Fluorides, Chlorides, and Hydrides