The dielectric response of rock-salt crystals at finite temperatures from first principles

Abstract

We combine ab initio simulations and Raman scattering measurements to demonstrate explicit anharmonic effects in the temperature dependent dielectric response of a NaCl single crystal. We measure the temperature evolution of its Raman spectrum and compare it to both a quasi-harmonic and anharmonic model. Results demonstrate the necessity of including anharmonic lattice dynamics to explain the dielectric response of NaCl, as it is manifested in Raman scattering. Our model fully captures the linear dielectric response of a crystal at finite temperatures and may therefore be used to calculate the temperature dependence of other material properties governed by it.

Manuscript: 8 pages, 4 figures. Supplememtary material: 16 pages, 7 figures

References in corpus (5)

• Giant Anharmonic Phonon Scattering in PbTe
• Optical Phonons in Methylammonium Lead Halide Perovskites and Implications for Charge Transport
• Phonon anharmonicity, lifetimes and thermal transport in CH${}_3$NH${}_3$PbI${}_3$ from many-body perturbation theory
• Intrinsic localized mode and low thermal conductivity of PbSe
• Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

Cited by in corpus (6)

• High-Pressure Synthesis of Seven Lanthanum Hydrides with a Significant Variability of Hydrogen Content
• Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
• Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
• The Disorder Origin of Raman Scattering In Perovskites Single Crystals
• Untangling the Raman spectrum of cubic and tetragonal BaZrO${}_3$
• Consistency between the Green-Kubo formula and Lorentz model for predicting the infrared dielectric function of polar materials