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

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

doi:10.1103/PhysRevMaterials.6.033607

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

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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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 language	English
Article number	033607
Number of pages	15
Journal	Physical Review Materials
Volume	6
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevMaterials.6.033607
Publication status	Published - Mar 2022

Funding

The authors would like to thank Dr. Lior Segev (WIS) for invaluable software development. O.Y. acknowledges funding from ISF(1861/17), BSF (Grant No. 2016650), and ERC (Grant No. 850041-ANHARMONIC). O.H. acknowledges support from the Swedish Research Council (VR) Program No. 2020-04630. Supercomputer resources were provided by the Swedish National Infrastructure for Computing (SNIC)

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Cite this

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AU - Benshalom, Nimrod

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AU - Hellman, Olle

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AB - 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.

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

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