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

Nimrod Benshalom, Guy Reuveni, Roman Korobko, Omer Yaffe, Olle Hellman

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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 quasiharmonic 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.

Original languageEnglish
Article number033607
JournalPhysical Review Materials
Volume6
Issue number3
DOIs
StatePublished - Mar 2022
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2022 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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